The crystal structure of CaSrFe<sub>0.75</sub>Co<sub>0.75</sub>Mn<sub>0.5</sub>O<sub>6−δ</sub> is investigated through neutron diffraction techniques in this study. The...The crystal structure of CaSrFe<sub>0.75</sub>Co<sub>0.75</sub>Mn<sub>0.5</sub>O<sub>6−δ</sub> is investigated through neutron diffraction techniques in this study. The material is synthesized using a solid-state synthesis method at a temperature of 1200˚C. Neutron diffraction data is subjected to Rietveld refinement, and a comparative analysis with X-ray diffraction (XRD) data is performed to unravel the structural details of the material. The findings reveal that the synthesized material exhibits a cubic crystal structure with a Pm-3m phase. The neutron diffraction results offer valuable insights into the arrangement of atoms within the lattice, contributing to a comprehensive understanding of the material’s structural properties. This research enhances our knowledge of CaSrFe0.75</sub>Co0.75</sub>Mn0.5</sub>O6−δ</sub>, with potential implications for its applications in various technological and scientific domains.展开更多
A new ternary compound,Mg_(11-x)Zn_(x)Sr in the Mg-Zn-Sr system was observed and studied using Scanning Electron Microscopy(SEM),Energy-Dispersive Spectroscope(EDS),X-Ray Diffraction(XRD)and Transmission Electron Micr...A new ternary compound,Mg_(11-x)Zn_(x)Sr in the Mg-Zn-Sr system was observed and studied using Scanning Electron Microscopy(SEM),Energy-Dispersive Spectroscope(EDS),X-Ray Diffraction(XRD)and Transmission Electron Microscopy(TEM).The XRD patterns were refined by the Rietveld refinement method and the results revealed that the crystallized Mg_(11-x)Zn_(x)Sr phase belonged to tetragonal I41/amd space group and had the Cd_(11)Ba prototype.The Mg atoms were successfully doped into Zn_(11)Sr crystal lattice by occupying Zn atomic sites.Moreover,the Rietveld refinement and computational results demonstrated a gradual decrease in the a-axis and c-axis lattice parameters with decreasing concentration levels of Mg coordination substitution in the lattice of Mg_(11-x)Zn_(x)Sr compound.The elastic constants and modulus of the Mg_(11-x)Zn_(x)Sr compounds calculated by first-principles calculations(FPC)indicated they were increased with the increasing of Zn content.The variation of hardness,D-band widths and the total density of states for Mg_(11-x)Zn_(x)Sr compounds with Zn content was discussed.展开更多
Multifunctional photodetectors boost the development of traditional optical communication technology and emerging artificial intelligence fields, such as robotics and autonomous driving. However, the current implement...Multifunctional photodetectors boost the development of traditional optical communication technology and emerging artificial intelligence fields, such as robotics and autonomous driving. However, the current implementation of multifunctional detectors is based on the physical combination of optical lenses, gratings, and multiple photodetectors, the large size and its complex structure hinder the miniaturization, lightweight, and integration of devices. In contrast, perovskite materials have achieved remarkable progress in the field of multifunctional photodetectors due to their diverse crystal structures, simple morphology manipulation, and excellent optoelectronic properties. In this review, we first overview the crystal structures and morphology manipulation techniques of perovskite materials and then summarize the working mechanism and performance parameters of multifunctional photodetectors. Furthermore, the fabrication strategies of multifunctional perovskite photodetectors and their advancements are highlighted, including polarized light detection, spectral detection, angle-sensing detection, and selfpowered detection. Finally, the existing problems of multifunctional detectors and the perspectives of their future development are presented.展开更多
Based on the results of electron probe microanalysis(EPMA)and X-ray diffraction(XRD),the isothermal sections of Zr-Ni-Ge ternary system at 973 K and 1173 K were constructed through alloy sampling approach.It is worth ...Based on the results of electron probe microanalysis(EPMA)and X-ray diffraction(XRD),the isothermal sections of Zr-Ni-Ge ternary system at 973 K and 1173 K were constructed through alloy sampling approach.It is worth noting that the crystallographic information of the formerly reportedτ2(Zr_(0.98)NiGe_(2.94))was determined,which belongs to the space group Pbcm(No.57).Besides the formerly reported ternary compounds,τ1(Zr_(6)Ni_(16)Ge_(7)),τ_(2)(Zr_(0.98)NiGe_(2.94)),τ_(3)(Zr_(3)Ni_(4)Ge_(4)),τ_(4)(ZrNiGe)andτ_(5)(Zr_(2)Ni_(0.54)Ge_(0.46)),a new ternary phase namedτ_(6)with the composition of Zr_(39)Ni_(18)Ge_(43)was primarily detected in this work.In addition,an invariant reaction Ni_(5)Ge_(3)+τ_(4)τ_(1)+τ_(3)between 973 K and 1173 K was deduced.展开更多
The Schiff base, 2-{(2-benzyl)iminoethyl}-5-methoxyphenol (C6H4CH2N=C(CH3)C6H3- (OMe-5)OH) 1, was synthesized and characterized by elemental analysis, IR and X-ray single-crystal di- ffraction. The compound crystalliz...The Schiff base, 2-{(2-benzyl)iminoethyl}-5-methoxyphenol (C6H4CH2N=C(CH3)C6H3- (OMe-5)OH) 1, was synthesized and characterized by elemental analysis, IR and X-ray single-crystal di- ffraction. The compound crystallizes in the orthorhombic system, space group Pbca with a = 8.9849(10), b = 13.2699(15), c = 22.975(2) , V = 2739.3(5) 3, Mr = 255.31, Z = 8, F(000) = 1088, Dc = 1.238 g/cm3, T = 293 K, μ = 0.082 mm-1, λ = 0.71073 , the final R = 0.0596 and wR = 0.1575 for 1934 observed reflections with I > 2σ(I). The complex was valued for its antimicrobial activity against bacterial strands using the agar diffusion method, and found to be active against the four test bacterial organisms.展开更多
The novel Schiff base（E）-8-chloro-N?-（4-（dimethylamino）benzylidene）-[1,2,4]triazolo[4,3-a]pyridine-3-carbohydrazide was synthesized and characterized by1H NMR,MS,elemental analysis and X-ray diffraction.The comp...The novel Schiff base（E）-8-chloro-N?-（4-（dimethylamino）benzylidene）-[1,2,4]triazolo[4,3-a]pyridine-3-carbohydrazide was synthesized and characterized by1H NMR,MS,elemental analysis and X-ray diffraction.The compound crystallizes in the monoclinic space group P21/c with a = 7.091（2）,b = 10.750（3）,c = 21.380（6） ?,β = 96.299（6）°,V = 1619.7（8） ?3,Z = 4 and R = 0.0351.Theoretical calculation of the title compound was carried out with the B3LYP/6-31 G basis set.The frontier orbital energy and atomic net charges were discussed.It is found that the experimental data show good agreement with the calculated values.And the compound exhibits good antifungal activity against Stemphylium lycopersici（Enjoji） Yamamoto.展开更多
A new Cd~Ⅱ coordination complex,namely [Cd(iba)_2]_n(1),was prepared by the hydrothermal reaction of Cd(NO_3)_2·4H_2O with 4-imidazol-1-yl-benzoic acid(Hiba). Single-crystal X-ray diffraction analysis shows that...A new Cd~Ⅱ coordination complex,namely [Cd(iba)_2]_n(1),was prepared by the hydrothermal reaction of Cd(NO_3)_2·4H_2O with 4-imidazol-1-yl-benzoic acid(Hiba). Single-crystal X-ray diffraction analysis shows that compound 1 crystallizes in monoclinic system,space group Cc with a = 11.403(4),b = 30.480(9),c = 7.732(3) ?,β = 130.189(4)o,V = 2503.0(1) ?~3,Z = 4,C_(22)H_(18)CdN_4O_4,Mr = 514.80,Dc = 1.666 g/cm^3,F(000) = 1032 and μ(Mo Kα) = 1.101 mm-1. The final R and wR are 0.0573 and 0.1823 for 4421 observed reflections with I > 2σ(I). Each iba-ligand coordinates in a bidentate fashion,connecting the Cd(Ⅱ) atoms to form a 2D wave-shape layer structure,which can be simplified as a four-connected topological net. Interestingly,the 2D layers are further extended into a 3-fold interpenetrating 3D architecture. Compound 1 displays an emissive maximum at 455 nm in the solid state at room temperature and a response of the second harmonic generation(SHG) activity is approximately 0.8 times that of KDP.展开更多
A novel two-dimensional supramolecular complex [Mn(phen)(DPZDA)(H2O)]·2H2O has been synthesized by the reaction of Mn(CH3COO)2, 1,10-phenanthroline (phen) and H2DPZDA (3,5-dimethyl-pyrazine-2,6-dicarboxylic acid)...A novel two-dimensional supramolecular complex [Mn(phen)(DPZDA)(H2O)]·2H2O has been synthesized by the reaction of Mn(CH3COO)2, 1,10-phenanthroline (phen) and H2DPZDA (3,5-dimethyl-pyrazine-2,6-dicarboxylic acid). Elemental analysis, IR spectra and X-ray single- crystal diffraction were carried out to determine the composition and crystal structure of the title complex. Crystal data: triclinic system, space group P1, a = 7.7474(13), b = 9.3381(15), c = 15.146(3) A, α = 93.872(3), β = 102.451(11), γ = 105.261(11)°, C20H20MnN4O7, Mr = 483.34, Z = 2, F(000) = 498, V = 1023.2(3) ·3, Dc = 1.569 g/cm3, μ = 0.697 mm-1, –9≤h≤9, –11≤k≤10, –18≤l≤12, R = 0.0365 and wR = 0.0901 for 3585 independent reflections (Rint = 0.0165) and 2923 observed reflections (I > 2σ(I)). Structural analysis indicates that Mn(II) adopts a distorted octa- hedral geometry. The 2-D framework supramolecular structure of the title complex is constructed from hydrogen bonds and π···π interactions.展开更多
Pyrrhotite is an associated mineral that exists widely in sulfide ore. The presence of pyrrhotite will affect the recovery of platinum group minerals. Therefore, researchers have paid increasing attention to the flota...Pyrrhotite is an associated mineral that exists widely in sulfide ore. The presence of pyrrhotite will affect the recovery of platinum group minerals. Therefore, researchers have paid increasing attention to the flotation separation of pyrrhotite. Pyrrhotite superstructures owning different Fe/S ratios results in various crystal structures, corresponding to different physical, chemical and electronic properties, and consequently different flotation behavior. In the present paper, a comprehensive review is conducted to discuss the influence of crystal structures on the natural floatability, mineral-reagent interaction, surface oxidation and flotation electrochemistry of pyrrhotite. The selective flotation process of pyrrhotite from its associated minerals is also reviewed in this paper. It is hoped that this review can summarize the newly published research results combined with some representative results from the past, to provide a theoretical basis for the study of the flotation mechanism of pyrrhotite and provide a new direction for future research on pyrrhotite.展开更多
A one-dimensional chain cobalt(II) coordination polymer with 2,4,6-trimethyl- benzoic acid, 4,4-bipyridine and cobalt perchlorate anhydrous has been synthesized and charac- terized in the mixture solvent of water and ...A one-dimensional chain cobalt(II) coordination polymer with 2,4,6-trimethyl- benzoic acid, 4,4-bipyridine and cobalt perchlorate anhydrous has been synthesized and charac- terized in the mixture solvent of water and alcohol. Crystal data for this complex: monoclinic, space group C2/c, a = 2.3805(8), b = 1.1464(4), c = 1.5807(5) nm, γ = 128.435(4)o, V = 3.3791(18) nm3, Dc = 1.246 g/cm3, Z = 4, F(000) = 1340, final GooF = 1.009, R = 0.0504 and wR = 0.1287. Structural analysis shows that the cobalt ion is coordinated with two nitrogen atoms of one 4,4- bipyridine molecule and four oxygen atoms from two 2,4,6-trimethylbenzoic acid molecules and two alcohol molecules, giving a distorted octahedral coordination geometry. The result of TG analysis indicates that the title complex is stable till 200 ℃.展开更多
2,9-Diformyl-1,10-phenanthrolinebis(2,6-dimethylanil)cobalt(II) perchlorate was synthesized and demonstrated to be [CoL2][ClO4]2 by X-ray diffraction analysis. It crystallizes in the monoclinic system, space group C2/...2,9-Diformyl-1,10-phenanthrolinebis(2,6-dimethylanil)cobalt(II) perchlorate was synthesized and demonstrated to be [CoL2][ClO4]2 by X-ray diffraction analysis. It crystallizes in the monoclinic system, space group C2/c with a = 22.294(4), b = 15.122(3), c = 20.640(4) , β = 119.618(4)°, V = 6048.9(19) 3, C63H52Cl2CoN9O9, Mr = 1208.97, F(000) = 2504, Dc = 1.328g/cm3, Z = 4, μ = 0.436, the final R = 0.0712 and wR = 0.1718 for 1734 observed reflections (I > 2σ(I)). In its solid state the helical polymeric chains are supramolecularly associated through intermolecular and inter- ionic hydrogen bonding interactions.展开更多
The title compound 2-((2-fluorobenzyl)thio)-5-(pyridin-4-yl)-1,3,4-oxadiazole(C_(14)H_(10)FN_3OS) was synthesized,and its structure was confirmed by ~1H NMR,MS,elemental analyses and X-ray diffraction. It crystallizes...The title compound 2-((2-fluorobenzyl)thio)-5-(pyridin-4-yl)-1,3,4-oxadiazole(C_(14)H_(10)FN_3OS) was synthesized,and its structure was confirmed by ~1H NMR,MS,elemental analyses and X-ray diffraction. It crystallizes in the monoclinic system,space group P21/n with a = 11.541(16),b = 8.226(12),c = 13.683(19) ?,β = 94.872(17)o,V = 1294(3) ?~3,Z = 4 and R = 0.0648 for 2198 observed reflections with I > 2σ(I). The preliminary biological test shows that the title compound has good activity against Pythium ultimum with inhibitory to be 100%.展开更多
The crystal structure of one novel Mn(II) complex, [Mn(pmta)_3]_2[Mn(H_2O)_6]·4H_2O(1), is reported(Hpmta = 5-methyl-1-phenyl-1H-1,2,3-triazole-4-carboxylic acid). In the title compound, the asymmetric unit consi...The crystal structure of one novel Mn(II) complex, [Mn(pmta)_3]_2[Mn(H_2O)_6]·4H_2O(1), is reported(Hpmta = 5-methyl-1-phenyl-1H-1,2,3-triazole-4-carboxylic acid). In the title compound, the asymmetric unit consists of a [Mn(pmta_)3]ˉ anion, half [Mn(H_2O)_6]^(2+) counter cation and two lattice H_2O molecules, and the intra- and intermolecular hydrogen bonds connect the complex into a supramolecular structure. The liquid-state fluorescence spectra of complex 1 have been determined. Hirshfeld surface analysis was also studied. The main intermolecular interactions in the complex are O···H and H···H contacts.展开更多
The coordination polymer [Mn_2(cipt)_2(aic)_2]_n(cipt = 2-(3-chlorophenyl)-1Himidazo[4,5-f][1,10]phenanthroline, aic = 5-amino-isophthalic acid) has been obtained from hydrothermal reaction and characterized by elemen...The coordination polymer [Mn_2(cipt)_2(aic)_2]_n(cipt = 2-(3-chlorophenyl)-1Himidazo[4,5-f][1,10]phenanthroline, aic = 5-amino-isophthalic acid) has been obtained from hydrothermal reaction and characterized by elemental analysis, IR, TG and single-crystal X-ray diffraction. The title compound crystallizes in the triclinic system, space group P1, with a = 11.523(3), b = 12.162(3), c = 18.706(5) ?, β = 81.789(5)o, V = 2455.2(1) ?3, C_(54)H_(32)Cl_2Mn_2N_(10)O_8, Mr = 1129.68, Z = 2, Dc = 1.528 g/cm3, μ = 0.692 mm-1, F(000) = 1148, R = 0.064 and wR = 0.145 for 9571 observed reflections(I > 2σ(I)). In this polymer, the Mn(Ⅱ) atoms adopt different coordination modes. The Mn(1) atom is five-coordinated, forming a distorted tetragonal pyramidal geometry. Mn(2) atom is six-coordinated to get a distorted octahedral geometry, which is different from the Mn(1) atom. Each Mn(Ⅱ) atom is linked by aic ligands with neighboring Mn(Ⅱ) atoms, forming an infinite one-dimensional(1D) double-chain structure. The existence of N–H···O hydrogen bonding interactions leads the 1D chains to generate a 2D structure. Luminescent properties for the ligand cipt and compound 1 have also been discussed in detail.展开更多
A novel binuclear complex ([Cu2(μ2-shed)(hshed)]((ClO4)(H2O, h2shed = N-salicyli- dene-N’-(2-hydroxyethyl)ethylenediamine) has been synthesized and structurally characterized by X-ray diffraction analysis. It crysta...A novel binuclear complex ([Cu2(μ2-shed)(hshed)]((ClO4)(H2O, h2shed = N-salicyli- dene-N’-(2-hydroxyethyl)ethylenediamine) has been synthesized and structurally characterized by X-ray diffraction analysis. It crystallizes in monoclinic, space group P21/c with a = 12.511(10), b = 15.750(12), c = 14.281(12) , β = 100.564(14)o, C22H31ClN4O9Cu2, Mr = 658.04, V = 2766(4) 3, Z = 4, Dc = 1.580 g/cm3, ((MoK() = 1.689 mm-1, F(000) = 1352, the final R = 0.0528 and wR = 0.1433 for 4880 independent reflections with Rint = 0.0577. The complex is a binuclear copper compound, and two Cu(II) ions in the binuclear cation are in different coordination environments. The Cu(1) ion adopts a distorted square pyramidal geometry (τ = 0.22) with four donor atoms (N2O2) of the ligand in the basal plane, and one hydroxyl oxygen atom with protonated form occupying the apical position. The Cu(2) ion assumes the geometry of a distorted square plane with four donor atoms (N2O2) of the ligand. The Cu...Cu separation is 3.103 . In addition, N-H…O and C-H…O intermolecular hydrogen bonding interactions link these binuclear cations into a quasi one-dimensional chain along the a axis.展开更多
The title complex [Zn2L2(N3)2(H2O)2]2H2O (L = N-(2-pyridylmethylidene) taurine) has been synthesized in a methanol-water solution. The crystal belongs to monoclinic, space group P21/c with a = 15.8064(10), b = 10.5015...The title complex [Zn2L2(N3)2(H2O)2]2H2O (L = N-(2-pyridylmethylidene) taurine) has been synthesized in a methanol-water solution. The crystal belongs to monoclinic, space group P21/c with a = 15.8064(10), b = 10.5015(5), c = 17.3193(11) , β = 111.314(2)°, V = 2678.2 (3) 3, C16H26N10O10S2Zn2, Mr = 713.33, Z = 4, Dc = 1.769 g/cm3, μ = 2.017 mm–1 and F(000) = 1456. The asymmetric unit consists of two half-molecules of the complex and two water molecules. Four N and two O atoms form the coordination environment of each Zn atom, resulting in a distorted octahedral configuration. The two halves of each independent dimer are related by a crystallographic inversion centre, which lies at the centre of the ring formed by two Zn atoms and the coordinating atoms of the two azide anions. The average separation of Zn(II)Zn(II) is 3.322. The molecules are linked by O–HO hydrogen bonds, generating an interesting zigzag infinite chain structure in the ac plane.展开更多
A novel complex, [Mn(2-NCP)(H2BTC)(H2O)]n(1, 1,3,5-H3BTC = 1,3,5-benzenetricarboxylic acid, 2-HNCP = 2-(2-carboxyphenyl)-1 H-imidazo(4,5-f)-(1,10)phenanthroline), was hydrothermally synthesized and structurally charac...A novel complex, [Mn(2-NCP)(H2BTC)(H2O)]n(1, 1,3,5-H3BTC = 1,3,5-benzenetricarboxylic acid, 2-HNCP = 2-(2-carboxyphenyl)-1 H-imidazo(4,5-f)-(1,10)phenanthroline), was hydrothermally synthesized and structurally characterized by elemental analysis, IR, XRD and single-crystal X-ray diffraction. Structural analyses reveal that complex 1 exhibits a(6, 6)-connected topology network with a Schlafli symbol of(6^3). The adjacent 2D layers are further stacked via strong hydrogen-bonding interactions, giving a 3 D supramolecular framework. In addition, the structure of complex 1 was calculated by the B3LYP/LANL2 DZ method by Gaussian program. The results from natural bond orbital(NBO) analysis shows obvious covalent interaction between the coordinated atoms and Mn(Ⅱ) ion.展开更多
A new coordination compound, [Co(L^(223))_2(H_2O)_2]·H_2pm(1, L^(223) = 3,4-bis(2-pyridyl)-5-(3-pyridyl)-1,2,4-triazole and H4 pm = pyromellitic acid), has been synthesized. The structure of complex 1 has been ch...A new coordination compound, [Co(L^(223))_2(H_2O)_2]·H_2pm(1, L^(223) = 3,4-bis(2-pyridyl)-5-(3-pyridyl)-1,2,4-triazole and H4 pm = pyromellitic acid), has been synthesized. The structure of complex 1 has been characterized by X-ray single-crystal diffraction, elemental analysis, IR spectrum analysis and thermogravimetric analysis. Single-crystal X-ray diffraction analysis reveals that complex 1 belongs to the triclinic system, space group P1 with a = 10.2470(8), b = 10.2879(9), c = 10.2951(11) ?, α = 109.398(2), β = 97.6590(10), γ = 95.3260(10)°, V = 1003.60(16) ?3, Z = 1, Dc = 1.565 g/cm^3, μ = 0.508 mm^(-1), Mr = 945.73, F(000) = 485, the final R = 0.0562 and w R = 0.0783 with I > 2σ(I). Two L223 as chelating ligands link one Co(II) ion to form a 0D motif. Furthermore, the 0D motifs are linked into a 2D coordination pattern with hydrogen bonds. In addition, the antifungal effects of the ligand and the complex were evaluated by the disc diffusion method against Colletotrichum gloeosporioides Penz. 1 represents antifungal activity with high levels of inhibitory potency which is larger than the corresponding ligand.展开更多
The title compound 7,7-dimethyl-2-amino-3-cyano-4-(3,4-methylene- dioxylphenyl)-5-oxo-5,6,7,8-tetrahydro-4H-benzo-[b]-pyran(C19H18N2O4, Mr=338.35) is mono- clinic, space group C2/c with a=26.753(5), b=9.409(2), c=16.0...The title compound 7,7-dimethyl-2-amino-3-cyano-4-(3,4-methylene- dioxylphenyl)-5-oxo-5,6,7,8-tetrahydro-4H-benzo-[b]-pyran(C19H18N2O4, Mr=338.35) is mono- clinic, space group C2/c with a=26.753(5), b=9.409(2), c=16.036(3)? b=121.00(1), Z=8, V=3460(1)?, Dc=1.299g/cm3, m (MoKa)=0.092mm-1, F(000)=1424, R=0.0410 and wR=0.0926 for 3138 observed reflections (I >2s (I)). X-ray analysis reveals that atoms C(8), C(9), C(10), O(3), C(12) and C(13) form a six-membered ring in which the distances of C(9)-C(10) and C(12)-C(13) are 1.342(2) and 1.331(2) ? respectively, which show that they are C=C double bonds. In addition, there is hydrogen bond in the product molecule.展开更多
文摘The crystal structure of CaSrFe<sub>0.75</sub>Co<sub>0.75</sub>Mn<sub>0.5</sub>O<sub>6−δ</sub> is investigated through neutron diffraction techniques in this study. The material is synthesized using a solid-state synthesis method at a temperature of 1200˚C. Neutron diffraction data is subjected to Rietveld refinement, and a comparative analysis with X-ray diffraction (XRD) data is performed to unravel the structural details of the material. The findings reveal that the synthesized material exhibits a cubic crystal structure with a Pm-3m phase. The neutron diffraction results offer valuable insights into the arrangement of atoms within the lattice, contributing to a comprehensive understanding of the material’s structural properties. This research enhances our knowledge of CaSrFe0.75</sub>Co0.75</sub>Mn0.5</sub>O6−δ</sub>, with potential implications for its applications in various technological and scientific domains.
基金the National Key Research and Development Program of China(grant numbers 2018YFC1106702)the Natural Science Foundation of Guangdong Province,China(grant numbers 2020A1515011301,2018A0303100018 and 2018A030313950)+1 种基金Shenzhen Basic Research Project(grant numbers JCYJ20170815153143221,JCYJ20200109144608205 and JCYJ20170815153210359)IER Foundation(HT-JD-CXY-201902 and HT-JD-CXY201907)for financial support
文摘A new ternary compound,Mg_(11-x)Zn_(x)Sr in the Mg-Zn-Sr system was observed and studied using Scanning Electron Microscopy(SEM),Energy-Dispersive Spectroscope(EDS),X-Ray Diffraction(XRD)and Transmission Electron Microscopy(TEM).The XRD patterns were refined by the Rietveld refinement method and the results revealed that the crystallized Mg_(11-x)Zn_(x)Sr phase belonged to tetragonal I41/amd space group and had the Cd_(11)Ba prototype.The Mg atoms were successfully doped into Zn_(11)Sr crystal lattice by occupying Zn atomic sites.Moreover,the Rietveld refinement and computational results demonstrated a gradual decrease in the a-axis and c-axis lattice parameters with decreasing concentration levels of Mg coordination substitution in the lattice of Mg_(11-x)Zn_(x)Sr compound.The elastic constants and modulus of the Mg_(11-x)Zn_(x)Sr compounds calculated by first-principles calculations(FPC)indicated they were increased with the increasing of Zn content.The variation of hardness,D-band widths and the total density of states for Mg_(11-x)Zn_(x)Sr compounds with Zn content was discussed.
基金supported financially by the National Key R&D Program of China (Nos. 2018YFA0208501 and 2018YFA0703200)the National Natural Science Foundation of China (NSFC, Nos. 52103236, 91963212, 21875260)Beijing National Laboratory for Molecular Sciences (No. BNLMSCXXM-202005)。
文摘Multifunctional photodetectors boost the development of traditional optical communication technology and emerging artificial intelligence fields, such as robotics and autonomous driving. However, the current implementation of multifunctional detectors is based on the physical combination of optical lenses, gratings, and multiple photodetectors, the large size and its complex structure hinder the miniaturization, lightweight, and integration of devices. In contrast, perovskite materials have achieved remarkable progress in the field of multifunctional photodetectors due to their diverse crystal structures, simple morphology manipulation, and excellent optoelectronic properties. In this review, we first overview the crystal structures and morphology manipulation techniques of perovskite materials and then summarize the working mechanism and performance parameters of multifunctional photodetectors. Furthermore, the fabrication strategies of multifunctional perovskite photodetectors and their advancements are highlighted, including polarized light detection, spectral detection, angle-sensing detection, and selfpowered detection. Finally, the existing problems of multifunctional detectors and the perspectives of their future development are presented.
基金Sponsored by the Major State Basic Research Development Program of China(Grant No.2014CB6644002).
文摘Based on the results of electron probe microanalysis(EPMA)and X-ray diffraction(XRD),the isothermal sections of Zr-Ni-Ge ternary system at 973 K and 1173 K were constructed through alloy sampling approach.It is worth noting that the crystallographic information of the formerly reportedτ2(Zr_(0.98)NiGe_(2.94))was determined,which belongs to the space group Pbcm(No.57).Besides the formerly reported ternary compounds,τ1(Zr_(6)Ni_(16)Ge_(7)),τ_(2)(Zr_(0.98)NiGe_(2.94)),τ_(3)(Zr_(3)Ni_(4)Ge_(4)),τ_(4)(ZrNiGe)andτ_(5)(Zr_(2)Ni_(0.54)Ge_(0.46)),a new ternary phase namedτ_(6)with the composition of Zr_(39)Ni_(18)Ge_(43)was primarily detected in this work.In addition,an invariant reaction Ni_(5)Ge_(3)+τ_(4)τ_(1)+τ_(3)between 973 K and 1173 K was deduced.
基金This work was supported by the Key Laboratory of Marine Biotechnology of Jiangsu Province
文摘The Schiff base, 2-{(2-benzyl)iminoethyl}-5-methoxyphenol (C6H4CH2N=C(CH3)C6H3- (OMe-5)OH) 1, was synthesized and characterized by elemental analysis, IR and X-ray single-crystal di- ffraction. The compound crystallizes in the orthorhombic system, space group Pbca with a = 8.9849(10), b = 13.2699(15), c = 22.975(2) , V = 2739.3(5) 3, Mr = 255.31, Z = 8, F(000) = 1088, Dc = 1.238 g/cm3, T = 293 K, μ = 0.082 mm-1, λ = 0.71073 , the final R = 0.0596 and wR = 0.1575 for 1934 observed reflections with I > 2σ(I). The complex was valued for its antimicrobial activity against bacterial strands using the agar diffusion method, and found to be active against the four test bacterial organisms.
基金funded by National Natural Science Foundation of China(No.21002090)Zhejiang Provincial Natural Science Foundation of China(No.LY16C140007)the National Key Technologies R&D Program(2011BAE06B03-01)
文摘The novel Schiff base（E）-8-chloro-N?-（4-（dimethylamino）benzylidene）-[1,2,4]triazolo[4,3-a]pyridine-3-carbohydrazide was synthesized and characterized by1H NMR,MS,elemental analysis and X-ray diffraction.The compound crystallizes in the monoclinic space group P21/c with a = 7.091（2）,b = 10.750（3）,c = 21.380（6） ?,β = 96.299（6）°,V = 1619.7（8） ?3,Z = 4 and R = 0.0351.Theoretical calculation of the title compound was carried out with the B3LYP/6-31 G basis set.The frontier orbital energy and atomic net charges were discussed.It is found that the experimental data show good agreement with the calculated values.And the compound exhibits good antifungal activity against Stemphylium lycopersici（Enjoji） Yamamoto.
基金Research Project Supported by the National Natural Science Foundation of China Youth Project(21501155)Shanxi Scholarship Council of China(No.2013-082)Fund Program for the Scientific Activities of Selected Returned Overseas Professionals in Shanxi Province
文摘A new Cd~Ⅱ coordination complex,namely [Cd(iba)_2]_n(1),was prepared by the hydrothermal reaction of Cd(NO_3)_2·4H_2O with 4-imidazol-1-yl-benzoic acid(Hiba). Single-crystal X-ray diffraction analysis shows that compound 1 crystallizes in monoclinic system,space group Cc with a = 11.403(4),b = 30.480(9),c = 7.732(3) ?,β = 130.189(4)o,V = 2503.0(1) ?~3,Z = 4,C_(22)H_(18)CdN_4O_4,Mr = 514.80,Dc = 1.666 g/cm^3,F(000) = 1032 and μ(Mo Kα) = 1.101 mm-1. The final R and wR are 0.0573 and 0.1823 for 4421 observed reflections with I > 2σ(I). Each iba-ligand coordinates in a bidentate fashion,connecting the Cd(Ⅱ) atoms to form a 2D wave-shape layer structure,which can be simplified as a four-connected topological net. Interestingly,the 2D layers are further extended into a 3-fold interpenetrating 3D architecture. Compound 1 displays an emissive maximum at 455 nm in the solid state at room temperature and a response of the second harmonic generation(SHG) activity is approximately 0.8 times that of KDP.
基金Supported by the National Natural Science Foundation of China(No.21576112)Natural Science Foundation Project of Jilin Province(No.20130521019JH and 20150623024TC-19)+1 种基金Natural Science Foundation Project of the Education Department of Jilin Province(No.[2014]152)the Science and Technology Development Plan of Siping City(2015049)
文摘Three lanthanide(III) complexes [Ln(4-NCP)(1,4-BDC)]n·xn H2O(Ln = Pr(1), Sm(2), Nd(3). 4-HNCP = 2-(4-carboxyphenyl)imidazo(4,5-f)(1,10)phenanthroline, 1,4-H2 BDC = benzene-1,4-dicarboxylic acid) have been hydrothermally synthesized and characterized via elemental analysis, infrared spectrometry and single-crystal X-ray diffraction. Structural analyses revealed that complexes 1~3 possess similar porous three-dimensional frameworks with the point symbol {4^(12)·6~3}. Meanwhile, complexes 1~3 exhibit excellent thermal stabilities and complex 2 exhibits characteristic luminescent property.
基金Project supported by the Natural Science Foundation of Liaoning Province (No. 20052014) and Doctor Foundation of Shenyang Institute of Chemical Technology (No. 20063204)
文摘A novel two-dimensional supramolecular complex [Mn(phen)(DPZDA)(H2O)]·2H2O has been synthesized by the reaction of Mn(CH3COO)2, 1,10-phenanthroline (phen) and H2DPZDA (3,5-dimethyl-pyrazine-2,6-dicarboxylic acid). Elemental analysis, IR spectra and X-ray single- crystal diffraction were carried out to determine the composition and crystal structure of the title complex. Crystal data: triclinic system, space group P1, a = 7.7474(13), b = 9.3381(15), c = 15.146(3) A, α = 93.872(3), β = 102.451(11), γ = 105.261(11)°, C20H20MnN4O7, Mr = 483.34, Z = 2, F(000) = 498, V = 1023.2(3) ·3, Dc = 1.569 g/cm3, μ = 0.697 mm-1, –9≤h≤9, –11≤k≤10, –18≤l≤12, R = 0.0365 and wR = 0.0901 for 3585 independent reflections (Rint = 0.0165) and 2923 observed reflections (I > 2σ(I)). Structural analysis indicates that Mn(II) adopts a distorted octa- hedral geometry. The 2-D framework supramolecular structure of the title complex is constructed from hydrogen bonds and π···π interactions.
基金supported by National Natural Science Foundation of China (NSFC52174246,NSFC51864003)Guangxi Natural Science Foundation (2018GXNSFAA050127)。
文摘Pyrrhotite is an associated mineral that exists widely in sulfide ore. The presence of pyrrhotite will affect the recovery of platinum group minerals. Therefore, researchers have paid increasing attention to the flotation separation of pyrrhotite. Pyrrhotite superstructures owning different Fe/S ratios results in various crystal structures, corresponding to different physical, chemical and electronic properties, and consequently different flotation behavior. In the present paper, a comprehensive review is conducted to discuss the influence of crystal structures on the natural floatability, mineral-reagent interaction, surface oxidation and flotation electrochemistry of pyrrhotite. The selective flotation process of pyrrhotite from its associated minerals is also reviewed in this paper. It is hoped that this review can summarize the newly published research results combined with some representative results from the past, to provide a theoretical basis for the study of the flotation mechanism of pyrrhotite and provide a new direction for future research on pyrrhotite.
基金Project supported by the Natural Science Foundation of Hunan Province (No. 05JJ30016), Foundation of Education Committee of Hunan Province (05C001), Foundation of Hengyang Sci. & Tech. Bureau (2005Cg10-23) and Fund for Distinguished Young Cadreman of Hengyang Normal University(2006)
文摘A one-dimensional chain cobalt(II) coordination polymer with 2,4,6-trimethyl- benzoic acid, 4,4-bipyridine and cobalt perchlorate anhydrous has been synthesized and charac- terized in the mixture solvent of water and alcohol. Crystal data for this complex: monoclinic, space group C2/c, a = 2.3805(8), b = 1.1464(4), c = 1.5807(5) nm, γ = 128.435(4)o, V = 3.3791(18) nm3, Dc = 1.246 g/cm3, Z = 4, F(000) = 1340, final GooF = 1.009, R = 0.0504 and wR = 0.1287. Structural analysis shows that the cobalt ion is coordinated with two nitrogen atoms of one 4,4- bipyridine molecule and four oxygen atoms from two 2,4,6-trimethylbenzoic acid molecules and two alcohol molecules, giving a distorted octahedral coordination geometry. The result of TG analysis indicates that the title complex is stable till 200 ℃.
文摘2,9-Diformyl-1,10-phenanthrolinebis(2,6-dimethylanil)cobalt(II) perchlorate was synthesized and demonstrated to be [CoL2][ClO4]2 by X-ray diffraction analysis. It crystallizes in the monoclinic system, space group C2/c with a = 22.294(4), b = 15.122(3), c = 20.640(4) , β = 119.618(4)°, V = 6048.9(19) 3, C63H52Cl2CoN9O9, Mr = 1208.97, F(000) = 2504, Dc = 1.328g/cm3, Z = 4, μ = 0.436, the final R = 0.0712 and wR = 0.1718 for 1734 observed reflections (I > 2σ(I)). In its solid state the helical polymeric chains are supramolecularly associated through intermolecular and inter- ionic hydrogen bonding interactions.
基金funded by the Natural Science Foundation of Zhejiang Province(No.LY16C140007)the program of Science and Technology of Jiangsu Province(BY2014108-14)
文摘The title compound 2-((2-fluorobenzyl)thio)-5-(pyridin-4-yl)-1,3,4-oxadiazole(C_(14)H_(10)FN_3OS) was synthesized,and its structure was confirmed by ~1H NMR,MS,elemental analyses and X-ray diffraction. It crystallizes in the monoclinic system,space group P21/n with a = 11.541(16),b = 8.226(12),c = 13.683(19) ?,β = 94.872(17)o,V = 1294(3) ?~3,Z = 4 and R = 0.0648 for 2198 observed reflections with I > 2σ(I). The preliminary biological test shows that the title compound has good activity against Pythium ultimum with inhibitory to be 100%.
基金supported by the National Natural Science Foundation of China(No.20801012)New Energy Technology Co.Ltd.of Ai Naji of Jiangsu Province(No.8507040091)
文摘The crystal structure of one novel Mn(II) complex, [Mn(pmta)_3]_2[Mn(H_2O)_6]·4H_2O(1), is reported(Hpmta = 5-methyl-1-phenyl-1H-1,2,3-triazole-4-carboxylic acid). In the title compound, the asymmetric unit consists of a [Mn(pmta_)3]ˉ anion, half [Mn(H_2O)_6]^(2+) counter cation and two lattice H_2O molecules, and the intra- and intermolecular hydrogen bonds connect the complex into a supramolecular structure. The liquid-state fluorescence spectra of complex 1 have been determined. Hirshfeld surface analysis was also studied. The main intermolecular interactions in the complex are O···H and H···H contacts.
基金supported by the National Natural Science Foundation of China(No.21406085)
文摘The coordination polymer [Mn_2(cipt)_2(aic)_2]_n(cipt = 2-(3-chlorophenyl)-1Himidazo[4,5-f][1,10]phenanthroline, aic = 5-amino-isophthalic acid) has been obtained from hydrothermal reaction and characterized by elemental analysis, IR, TG and single-crystal X-ray diffraction. The title compound crystallizes in the triclinic system, space group P1, with a = 11.523(3), b = 12.162(3), c = 18.706(5) ?, β = 81.789(5)o, V = 2455.2(1) ?3, C_(54)H_(32)Cl_2Mn_2N_(10)O_8, Mr = 1129.68, Z = 2, Dc = 1.528 g/cm3, μ = 0.692 mm-1, F(000) = 1148, R = 0.064 and wR = 0.145 for 9571 observed reflections(I > 2σ(I)). In this polymer, the Mn(Ⅱ) atoms adopt different coordination modes. The Mn(1) atom is five-coordinated, forming a distorted tetragonal pyramidal geometry. Mn(2) atom is six-coordinated to get a distorted octahedral geometry, which is different from the Mn(1) atom. Each Mn(Ⅱ) atom is linked by aic ligands with neighboring Mn(Ⅱ) atoms, forming an infinite one-dimensional(1D) double-chain structure. The existence of N–H···O hydrogen bonding interactions leads the 1D chains to generate a 2D structure. Luminescent properties for the ligand cipt and compound 1 have also been discussed in detail.
文摘A novel binuclear complex ([Cu2(μ2-shed)(hshed)]((ClO4)(H2O, h2shed = N-salicyli- dene-N’-(2-hydroxyethyl)ethylenediamine) has been synthesized and structurally characterized by X-ray diffraction analysis. It crystallizes in monoclinic, space group P21/c with a = 12.511(10), b = 15.750(12), c = 14.281(12) , β = 100.564(14)o, C22H31ClN4O9Cu2, Mr = 658.04, V = 2766(4) 3, Z = 4, Dc = 1.580 g/cm3, ((MoK() = 1.689 mm-1, F(000) = 1352, the final R = 0.0528 and wR = 0.1433 for 4880 independent reflections with Rint = 0.0577. The complex is a binuclear copper compound, and two Cu(II) ions in the binuclear cation are in different coordination environments. The Cu(1) ion adopts a distorted square pyramidal geometry (τ = 0.22) with four donor atoms (N2O2) of the ligand in the basal plane, and one hydroxyl oxygen atom with protonated form occupying the apical position. The Cu(2) ion assumes the geometry of a distorted square plane with four donor atoms (N2O2) of the ligand. The Cu...Cu separation is 3.103 . In addition, N-H…O and C-H…O intermolecular hydrogen bonding interactions link these binuclear cations into a quasi one-dimensional chain along the a axis.
基金This work was supported by the Natural Science Foundation of Guangxi (No. 0339034) and the Science Research Foundation of Guangxi Normal University
文摘The title complex [Zn2L2(N3)2(H2O)2]2H2O (L = N-(2-pyridylmethylidene) taurine) has been synthesized in a methanol-water solution. The crystal belongs to monoclinic, space group P21/c with a = 15.8064(10), b = 10.5015(5), c = 17.3193(11) , β = 111.314(2)°, V = 2678.2 (3) 3, C16H26N10O10S2Zn2, Mr = 713.33, Z = 4, Dc = 1.769 g/cm3, μ = 2.017 mm–1 and F(000) = 1456. The asymmetric unit consists of two half-molecules of the complex and two water molecules. Four N and two O atoms form the coordination environment of each Zn atom, resulting in a distorted octahedral configuration. The two halves of each independent dimer are related by a crystallographic inversion centre, which lies at the centre of the ring formed by two Zn atoms and the coordinating atoms of the two azide anions. The average separation of Zn(II)Zn(II) is 3.322. The molecules are linked by O–HO hydrogen bonds, generating an interesting zigzag infinite chain structure in the ac plane.
基金supported by the National Natural Science Foundation of China(No.21576112)the Project of Department of Science&Technology of Jilin Province(No.20180623042TC)+3 种基金Natural Science Foundation Project of Jilin Province(No.20170520143JH)the China Postdoctoral Science Foundation(No.2017M611732)the Science and Technology Research Projects of the Education Department of Jilin Province(No.JJKH20180791KJ)the Science and Technology Development Plan of Siping City(2017056)
文摘A novel complex, [Mn(2-NCP)(H2BTC)(H2O)]n(1, 1,3,5-H3BTC = 1,3,5-benzenetricarboxylic acid, 2-HNCP = 2-(2-carboxyphenyl)-1 H-imidazo(4,5-f)-(1,10)phenanthroline), was hydrothermally synthesized and structurally characterized by elemental analysis, IR, XRD and single-crystal X-ray diffraction. Structural analyses reveal that complex 1 exhibits a(6, 6)-connected topology network with a Schlafli symbol of(6^3). The adjacent 2D layers are further stacked via strong hydrogen-bonding interactions, giving a 3 D supramolecular framework. In addition, the structure of complex 1 was calculated by the B3LYP/LANL2 DZ method by Gaussian program. The results from natural bond orbital(NBO) analysis shows obvious covalent interaction between the coordinated atoms and Mn(Ⅱ) ion.
基金Supported by the Natural Science Foundation of Ningxia(No.NZ15015)
文摘A new coordination compound, [Co(L^(223))_2(H_2O)_2]·H_2pm(1, L^(223) = 3,4-bis(2-pyridyl)-5-(3-pyridyl)-1,2,4-triazole and H4 pm = pyromellitic acid), has been synthesized. The structure of complex 1 has been characterized by X-ray single-crystal diffraction, elemental analysis, IR spectrum analysis and thermogravimetric analysis. Single-crystal X-ray diffraction analysis reveals that complex 1 belongs to the triclinic system, space group P1 with a = 10.2470(8), b = 10.2879(9), c = 10.2951(11) ?, α = 109.398(2), β = 97.6590(10), γ = 95.3260(10)°, V = 1003.60(16) ?3, Z = 1, Dc = 1.565 g/cm^3, μ = 0.508 mm^(-1), Mr = 945.73, F(000) = 485, the final R = 0.0562 and w R = 0.0783 with I > 2σ(I). Two L223 as chelating ligands link one Co(II) ion to form a 0D motif. Furthermore, the 0D motifs are linked into a 2D coordination pattern with hydrogen bonds. In addition, the antifungal effects of the ligand and the complex were evaluated by the disc diffusion method against Colletotrichum gloeosporioides Penz. 1 represents antifungal activity with high levels of inhibitory potency which is larger than the corresponding ligand.
基金supported by the Foundation of the Surpassing Project of Jiangsu Province
文摘The title compound 7,7-dimethyl-2-amino-3-cyano-4-(3,4-methylene- dioxylphenyl)-5-oxo-5,6,7,8-tetrahydro-4H-benzo-[b]-pyran(C19H18N2O4, Mr=338.35) is mono- clinic, space group C2/c with a=26.753(5), b=9.409(2), c=16.036(3)? b=121.00(1), Z=8, V=3460(1)?, Dc=1.299g/cm3, m (MoKa)=0.092mm-1, F(000)=1424, R=0.0410 and wR=0.0926 for 3138 observed reflections (I >2s (I)). X-ray analysis reveals that atoms C(8), C(9), C(10), O(3), C(12) and C(13) form a six-membered ring in which the distances of C(9)-C(10) and C(12)-C(13) are 1.342(2) and 1.331(2) ? respectively, which show that they are C=C double bonds. In addition, there is hydrogen bond in the product molecule.
