过渡金属离子(Mn,Fe,Co)掺杂铝酸锂晶体的生长及光谱分析

采用提拉法分别生长了掺杂Mn、Fe以及Co元素的LiAlO2晶体,并对其结晶质量和光谱特性进行了研究.结果表明,LiAlO2:Mn、LiAlO2:Fe和LiAlO2:Co晶体的X射线双晶摇摆曲线半高宽分别为23.2 arcsec、12.9 arcsec和23.8 arcsec.LiAlO2:Mn与LiAlO2:Fe晶体在可见至近红外波段具有较高的透过率,而LiAlO2:Co晶体在500～700 nm波段存在吸收带;光致激发与发射光谱表明Mn2+在LiAlO2:Mn晶体中处于四面体晶体场内,而Fe3+替代Li+处于八面体格位;X射线激发发射光谱分析得出空气退火后γ-LiAlO2晶体出现了较强的缺陷发光,可归结为Li2O挥发后形成的F+心,而在同样退火条件下掺杂LiAlO2晶体中相应的缺陷发光不明显,说明Li2O的挥发被抑制,晶体的热稳定性得到了改善.     

新型Co(Ⅱ) 配合物的合成,结构和抑菌性能研究

采用水热法成功合成了一种新的钴配合物 [Co(Pae)2L] (Pae = 丹皮酚;L = 乙二胺).用X射线单晶结构分析仪、红外光谱和循环伏安法对该配合物进行了分析和表征.结果表明:该配合物属于单斜晶系,空间群为P2(1)/c,晶胞参数a= 1.35141(15) nm,b= 0.73190(10) nm,c= 2.0897(2) nm, Mr = 435.85,V = 1.9529(4) nm3, Z = 4, F(000) = 910, Dc = 1.482 g/cm3, μ(Mo-Kα) = 0.915 mm-1,最终偏离因子R1= 0.0530, wR2 = 0.1129.利用琼脂扩散法测试了配合物的抑菌活性,结果表明它对大肠杆菌,金黄葡萄球菌和枯草芽孢杆菌均有一定的抑菌活性.     

[Co(dmg)2Cl2]3·[Co(dmg)2Cl(OH)]·[Co(dmg)(phen)]·(H2O)4的合成和晶体结构

本文合成了一个复杂的单核配合物 [Co(H2dmg)2Cl2]3·[Co(H2dmg)2Cl(OH)]·[Co(Hdmg)(phen)]·(H2O)4 (H2dmg＝dimethylglyoxime, phen＝1,10-Phenanthroline).通过X射线衍射技术获得其单晶结构.在单晶结构中,每五个单核钴(II)的配位结构形成一个重复单元,是一个较为复杂的单晶.其空间群为P-1,晶胞参数为a＝1.3738nm;b＝1.4396nm;c＝1.8656nm.本文中我们将讨论该化合物的分子结构及相关光谱性质.     

Reaction of ethyl diazoacetate with Co3(CO)9(μ3-CCl): Isolation and X-ray structures of Co3(CO)9(μ3-CCO2Et), Co3(CO)9(μ3-CCH2CO2Et), and [Co3(CO)9(μ3-CCHCO2Et)]2

The reaction between the tricobalt cluster Co₃(CO)₉(₃-CCl) (1) and AlCl₃, followed by treatment with ethyl diazoacetate, N₂CHCO₂Et, affords a complex mixture of products in low yields. Column chromatography has allowed the isolation of the four cluster compounds Co₃(CO)₉(₃-CH) (2), Co₃(CO)₉(₃-CCO₂Et) (3), Co₃(CO)₉(₃-CCH₂CO₂Et) (4), and [Co₃(CO)₉(₃-CCHCO₂Et)]₂ (5). Clusters 4 and 5 are new and have been fully characterized in solution by IR and ¹H NMR spectroscopy. The molecular structures of clusters 3–5 have also been determined by single-crystal X-ray diffraction analysis. Co₃(CO)₉(₃-CCO₂Et) crystallizes in the triclinic space group P , a = 8.8393(5), b = 14.727(1), c = 15.272(1) Å, = 93.361(6), = 105.509(5)°, = 100.336(6)°, V = 1872.6(2) ų, Z = 4, and d _calc = 1.823 g/cm³. Co₃(CO)₉(₃-CCH₂CO₂Et) crystallizes in the monoclinic space group P2₁/n, a = 9.3806(7), b = 9.2617(8), c = 22.455(2) Å, = 94.483(7)°, V = 1944.9(3) ų, Z = 4, and d _calc = 1.803 g/cm³. [Co₃(CO)₉(₃-CCHCO₂Et)]₂ crystallizes in the monoclinic space group C2/c, a = 21.585(2), b = 8.7977(7), c = 20.784(1) Å, = 104.807(6)°, V = 3815.8(5) ų, Z = 4, and d _calc = 1.835 g/cm³. Plausible pathways leading to the formation of clusters 2, 4, and 5 are discussed.     

Janus型二维磁电材料CrXX’(X/X’=S,Se,Te)第一性原理研究

自石墨烯被发现以来,各种具有新奇特性的二维材料受到了越来越多的关注。Janus型二维材料具有不对称的表面特性,这种特殊的结构往往具有独特的电学、磁学与光学性质,使其成为近年来材料科学领域研究的热点。本文搭建了Janus型结构CrXX’(X/X’=S,Se,Te)(CrSSe, CrSTe, CrSeTe),研究了体系的电学、磁学、光学性质,并探究了双轴应变对其电学、磁学、光学性质的影响。结果表明,CrSSe、CrSTe与CrSeTe均呈现金属性,都是电子的优良导体,三种体系的电子结构对外加应变具有很好的鲁棒性。CrXX’(X/X’=S,Se,Te)具有本征铁磁性,并且通过施加双轴应变可对其磁矩进行调控。此外,三种体系均具有较高的居里温度,特别是CrSTe的居里温度可达310 K。CrXX’(X/X’=S,Se,Te)还具有优异的可见光与紫外光吸收性能,应变可对其光吸收系数进行调控,并且压应变与拉应变可分别使其吸收谱线向短波与长波方向移动。本文的工作为进一步研究二维Janus单层CrXX’(X/X’=S,Se,Te)在新型室温自旋电子器件领域的应用提供了理论支持。     

PhPMe2 ligand substitution in the tetracobalt cluster Co4(CO)10(μ4-PPh)2: X-ray diffraction structure of Co4(CO)8(PPhMe2)2(μ4-PPh)2

The thermal substitution chemistry of the tetracobalt cluster Co₄(CO)₁₀(₄-PPh)₂ with the phosphine ligand PhPMe₂ (2.5 equiv) has been explored and found to afford the bis(phosphine)-substituted cluster Co₄(CO)₈(PPhMe₂)₂(₄-PPh)₂ as the major reaction product. The regiochemistry and stereoselectivity exhibited by the two phosphine ligands in Co₄(CO)₈(PPhMe₂)₂(₄-PPh)₂ have been unambiguously established by X-diffraction analysis as having a 1,3-cis orientation. Co₄(CO)₈(PPhMe₂)₂(₄-PPh)₂ crystallizes in the monoclinic space group P2₁/n,a=10.314(1) Å,b=18.051(3) Å,c=21.313(2) Å, =90.10(1)°,V=3968.0(8) ų,Z=4,d _calc=1.590 g cm^–3;R=0.051,R _w=0.042 for 4987 observed reflections withI>3(I). Generalizations concerning the stereochemical disposition of two P-ligands about the Co₄(CO)₈P₂(₄-PPh)₂ (where P=phosphine or phosphite) polyhedron are discussed with respect to the cone angle of the P-ligand and its steric interactions with the capping phenylphosphinidene group.     

Reaction of the dicobalt alkyne compound Co2(CO)6(μ-dmad) with the diphosphine ligand 4,5-bis(diphenylphosphino)-4-cyclopenten-1,3-dione (bpcd). Spectroscopic properties, X-ray diffraction data, and thermal reactivity of the chelating isomer of Co2(CO)4(bpcd)(μ-dmad)

Treatment of Co₂(CO)₆(-dmad) (where dmad = dimethyl acetylenedicarboxylate) with the bidentate ligand 4,5-bis(diphenylphosphino)-4-cyclopenten-1,3-dione (bpcd) in the presence of added Me₃NO affords the new alkyne compound Co₂(CO)₄(bpcd)(-dmad) in good yield. Both IR and ³¹P NMR spectroscopies indicate that the bpcd ligand is coordinated to a single cobalt center in a chelating fashion in solution. The solid-state structure of Co₂(CO)₄(bpcd)(-dmad) is identical to the solution structure Co₂(CO)₄(bpcd)(-dmad), as determined by X-ray diffraction analysis. Co₂(CO)₄(bpcd)(-dmad) crystallizes in the triclinic space group P-1, a = 10.7460(8) Å, b = 11.628(2) Å, c = 15.077(1) Å, = 95.831(9)°, = 91.205(7)°, = 101.526(9)°, V = 1834.7(3) ų, Z = 2, and d _calc = 1.514 g/cm³; R = 0.0489, R _w = 0.0528 for 2854 reflections with I > 3(I). The thermal reactivity of Co₂(CO)₄(bpcd)(-dmad) has been briefly explored by spectroscopic methods, and evidence is presented for the attack of one of the PPh₂ groups on an alkyne carbon atom in Co₂(CO)₄(bpcd)(-dmad) to from the zwitterionic hydrocarbyl compound Co₂(CO)₄(-²:²:¹:¹-(MeO₂C)=C(CO₂Me)PPh₂C=C(PPh₂)C(O)CH₂C(O)] upon thermolysis. The redox chemistry of both Co₂(CO)₄(bpcd)(-dmad) and Co₂(CO)₄[-²:²:¹:¹-(MeO₂C) C=C(CO₂Me)PPh₂C=C(PPh₂)C(O)CH₂C(O)] has been explored by cyclic voltammetery.     

Characterization of an asymmetric M(chelate)2(μ-Cl)2MCl2 dimer and isolation of corresponding DMSO adducts: X-ray crystal structures of Co(phen)2(μ-Cl)2CoCl2⋅C4H8O and M(chelate)Cl2(DMSO) x (Co, x = 1; Ni, x = 2) complexes

In aqueous solution, [M(chelate)Cl₂]x (chelate = 2,2-bipyridine, 1,10-phenanthroline) complexes can disproportionate to produce M(chelate)₂ ⁿ⁺ species that contain two chelating ligands. After extraction with organic solvent,Co(phen)₂(-Cl)₂CoCl₂(1) has been characterized by X-ray diffraction (monoclinic, C2/c, a = 10.278(2)Å, b = 22.026(5)Å, c = 12.941(3)Å, = 103.959(4)°, Z = 4, 2414 reflections [I 2 (I)], R ₁ = 0.0321, wR ₂ = 0.0864). However, addition of [M(chelate)Cl₂]x starting materials to dimethyl sulfoxide produces complexes that retain a single chelate ligand. The pentacoordinate complex Co(bpy)Cl₂DMSO (2) has been structurally characterized (triclinic, P , a = 7.824(2)Å, b = 9.570(4)Å, c = 10.025(2)Å, = 83.24(3)°, = 87.14(2)°, = 83.35(3)°, Z = 2, 2455 reflections [I 2 (I)], R ₁ = 0.0278, wR ₂ = 0.0747). In the case of nickel, two different geometric isomers are observed, depending on the chelate identity: trans-(DMSO)₂Ni(bpy)Cl₂ DMSO (3) (monoclinic, P21/c, a = 10.9149(8)Å, b = 12.1287(9)Å, c = 17.0044(13)Å, = 98.610(1)°, Z = 4,3519 reflections [I 2 (I)], R ₁ = 0.0209, wR ₂ = 0.0560) and cis-(DMSO)₂Ni(phen)Cl₂ (4) (monoclinic, P21/c, a = 8.404(2)Å, b = 14.051(4)Å, c = 16.710(4)Å, = 92.44(3)°, Z = 4, 3069 reflections [I 2 (I)], R ₁ = 0.0691, wR ₂ = 0.1782).     

配合物[Co(SCN)2(HSCN)2(dabco)2]的合成、晶体结构与表征

以SCN-和三乙撑二胺(dabco)为配体,以钴为中心离子采用自组装的方法合成了配合物[Co(SCN)2(HSCN)2(dabco)2],采用单晶X射线衍射、红外光谱、热重分析和元素分析等方法对其进行了晶体结构的解析和表征.它属于单斜晶系,P21/n空间群,晶胞参数分别为a＝0.71964(11)nm,b＝1.12716(17)nm,c＝1.4454(2)nm,β＝96.629(2)°,V＝1.1646(3)nm3,Dc＝1.470 g/cm3,Z＝2,F(000)＝534,μ＝1.115mm-1.热重分析表明,该配合物在530 K以下稳定.     

氮气在M-g-C3N4(M=Fe,Co,Ni)表面吸附的第一性原理研究

利用第一性原理密度泛函理论方法计算研究了N2分子在M-g-C3 N4(M=Fe,Co,Ni)上的吸附,研究计算了M-g-C3 N4-N2(M=Fe,Co、Ni)构型的吸附能、结构参数以及电子性质.结果表明,N2分子可以吸附在M-g-C3 N4(M=Fe,Co,Ni)的金属上,并且延长了N≡N叁键键长.根据吸附后电子态密度的分析表明,过渡金属Fe、Co、Ni能很好的活化N2分子.同时,从差分电荷密度图上可以看出过渡金属Fe、Co、Ni与N2分子之间发生了电子的转移,电子由过渡金属Fe、Co、Ni转移到N2分子上.     

Bi26-x-yMxNyO40(M,N=Fe,Co,Gd)软铋矿薄膜的制备和强磁光效应

磁光材料是现代光通信产业中不可或缺的关键功能材料。为了实现光通信器件的小型化,高质量磁光薄膜材料受到关注。软铋矿型Bi₂₅FeO₄₀具有高对称性的立方晶体结构,单位体积所含铋离子浓度高,理论上应具有较强的磁光效应,但却因为磁性偏弱、制备困难等缺点而限制了其应用。本文采用射频磁控溅射法,在掺钇二氧化锆(YSZ)基底上沉积获得具有立方相软铋矿型结构的Bi_26-x-yM_xN_yO₄₀ (M, N=Fe, Co, Gd)磁光薄膜,并对其形貌、磁性、透过率、磁圆二色信号等进行表征。结果表明,薄膜均较为平整,厚度约为190 nm,在近红外区的透过率约为60%~70%。薄膜的磁性随着掺杂离子含量的提高逐渐增强。Bi_13.6Gd_2.7Co_4.0Fe_5.7O₄₀/YSZ薄膜具有强磁光效应,在716 nm处的磁圆二色光谱信号高达到1 710 deg/cm,有望应用于集成光隔离器等光通信器件中。     

Growth and characterization of Fe1 ? x M x VO4 single crystals (M = Al, Cr, Co, Ga)

Triclinic Fe_{1 ? x} M _x VO₄ single crystals (M = Al, Ga, Co, Cr) have been grown by the flux method from systems based on PbO-V₂O₅. Their crystallographic parameters are determined by powder X-ray diffraction. Fe_{1 ? x} Ga _x VO₄ single crystals (x = 0?C0.3) with a volume more than 1cm³ are grown using the seeding technique. The temperature and field dependences of magnetization and magnetic susceptibility of the grown Fe_{1 ? x} Ga _x VO₄ and Fe_{1 ? x} Al _x VO₄ single crystals (x = 0.3 in the solution-melt) are reported. It is shown that the magnetizations of these crystals exceed that of FeVO₄, and both of their antiferromagnetic phase transitions are shifted to lower temperatures.     

c-BN含量对(Ti,W)C/WC/Co金属陶瓷刀具材料力学性能的影响

采用真空热压烧结工艺制备了(Ti,W)C/WC/c-BN/Co金属陶瓷刀具材料,分析了(Ti,W)C/WC/c-BN/Co金属陶瓷刀具材料的微观结构、元素成分和物相组成,研究了不同含量c-BN对(Ti,W)C/WC/c-BN/Co金属陶瓷刀具材料微观结构和力学性能的影响.研究结果表明:适量添加c-BN 能有效细化颗粒,减少气孔等缺陷,提高材料的相对密度,(Ti,W)C/WC/c-BN/Co金属陶瓷刀具材料的断裂模式为穿/沿晶混合断裂模式;当c-BN含量为1wt;时,(Ti,W)C/WC/c-BN/Co金属陶瓷刀具的综合力学性能最优,其抗弯强度、断裂韧性和维氏硬度分别为769.32±10.21 MPa、6.69±0.18 MPa·m1/2和22.83±0.46 GPa.     

钴(Ⅱ)三元配合物[Co(pht)2(MeOH)2(H2O)2]的合成与晶体结构

利用溶剂热法合成了一个新的钴(Ⅱ)配合物[Co(pht)2(MeOH)2(H2O)2](Hpht:苯妥英,即5,5-二苯基-2,2咪唑烷酮),通过元素分析、红外光谱、热重差热分析、X射线单晶衍射等技术对其结构进行了表征.单晶结构分析表明,该晶体属单斜晶系,P21/C空间群,晶胞参数:a=1.2124(2)nm,b=1.09996(19)nm,c=1.1574(2)nm,β=92.555(2)°,V=1.5419(5)nm3,Dc=1.425 mg/m3,Z=2,F(000)=690,μ=0.615 nm-1,R1=0.0467,wR2=0.1116[I>2σ(I)],GOF=1.026.Co(Ⅱ)离子位于八面体的中心,与六个配位原子配位(40+2N).     

Synthesis, spectral, and single crystal X-ray structural studies on (2,2′-bipyridyl)bis(dimethyldithiocarbamato) zinc(II) and (1,10-phenanthroline) bis(dimethyldithiocarbamato)zinc(II)

Synthesis, spectral, and single crystal X-ray structural studies on (2,2-bipyridyl)bis (dimethyldithiocarbamato)zinc(II) (1) and (l,10-phenanthroline)bis(dimethyldithiocarbamato)zinc(II) (2) complexes are reported in this paper. The complex (1) crystallizes in the orthorhombic lattice, space group Pcca, a = 18.456(3), b = 6.529(2), and c = 17.092(2) Å. The complex (2) crystallizes in the monoclinic space group C2/c, a = 13.372(2), b = 13.850(2), c = 24.680(3) Å, and = 102.71(4)°. IR spectra of the complexes (1) and (2) show the thioureide (C-N) bands at 1489 and 1510 cm^–1, respectively, which are lower than the value observed for the parent bisdithiocarbamate. Reduction in the thioureide stretching frequency is due to the increase in coordination around the zinc ion and the resultant increase in electron density. Thermal studies indicate that the 1,10-phenanthroline adduct is marginally more stable than the other complex. X-ray crystal structures of the two adducts show them to be octahedrally coordinated and monomeric in nature. The Zn-S distances are longer than those observed in the parent bisdithiocarbamate. The thioureide C-N bond distances in (1) and in (2) indicate the partial double bond character. The most important structural changes as a result of the adduct formation are observed in the Zn-S bond distances and S-Zn-S bond angles, in terms of very significant increases in Zn-S bond distances and reductions in S-Zn-S angles, compared to the parent bisdithiocarbamate. The observed changes are indicative of a strong steric force in operation in the adducts rather than electronic effects.     

Synthesis, crystal structure, and spectroscopy of (azido-N1)bis(2,2′-bi-imidazoline)copper(II) perchlorate

The compound [Cu(biz)₂(N₃)](ClO₄) (biz = 2,2-bi-imidazoline) has been synthesized and characterized by X-ray crystallography and infrared spectroscopy. In addition, EPR and magnetic measurements have been performed. The compound crystallizes in the monoclinic space group P2₁/c, with a = 9.2716(2), b = 27.6454(4), c = 7.4285(1) Å, = 102.1417(6)°, V = 1861.46(5) ų, and Z = 4. The coordination geometry around the Cu(II) ion is distorted square pyrimidal, with 4 nitrogen atoms of 2 bis-chelating ligand molecules in the basal plane and one nitrogen of the azide molecule in the apical position. The perchlorate ion is noncoordinating. In the infrared the vibrations of the coordinated azide anion are observed at 2050, 1286, and 620 cm^–1, while the vibrations of the free perchlorate anion are observed at 1071, 1035, and 919 cm^–1; Cu—N vibrations are observed at 418 and 336 cm^–1. The molecules are connected in the lattice via relatively strong hydrogen bonding between the N—H groups at the back of the biz ligand and the N1 and N3 atoms of the azide ligand forming layers. No intermolecular magnetic interaction was observed for this compound.     

Structure of bis(O,O′-diisopropyldithiophosphato-S,S′) (1,10-phenanthroline-N1,N10)zinc(II) complex, [Zn(phen)(S2P(OiPr)2)2]

The crystal and molecular structure of [Zn(phen)(S₂P(OiPr)₂)₂] (Phen = 1,10-phenanthroline) has been determined by X-ray crystallography. It crystallizes in the Monoclinic system, space group C2/c, with lattice parameters a = 19.315(4), b = 10.438(2), c = 16.567(3)Å, = 102.89 (3)°, and Z = 4. The complex has C₂ symmetry. The coordination geometry of each Zn atom, by two S atoms from two (O,O-diisopropyldithiophosphato) anions and by two N atoms from phenanthroline ligand, is that of a slightly distorted tetrahedron [Zn—S 2.2914(8)Å Zn—N 2.111(2)Å]. The Zn···S distances to the noncoordinated S atoms are long: 3.5276 Å, which are indicated that there are much weaker interactions between them.     

New Co(II) Metal–Organic Coordination Polymers with 9,10-Bis(triazol-1-ylmethyl)anthracene (L): Synthesis and Crystal Structures

Abstract  

Single crystals of L [L = 9,10-bis(triazol-1-ylmethyl)anthracene] and a new Co(II) metal coordination polymers with ligand L, [Co(L)₂Cl₂]_∞ were synthesized and characterized by elemental analyses, IR spectroscopy and single-crystal X-ray diffraction. Complex 1 has one-dimensional (1-D) chain structure, and was further linked into infinite three-dimensional (3-D) supramolecular sheets by inter-chain C–H···Cl weak interactions. In 1, the Co(II) ion is four-coordinated to two nitrogen atoms of two distinct L ligand and two chlorine atoms to form a distorted tetrahedral geometry, L adopts a trans-gauche conformation with the shortest N···N distance between the two N donors.     

X-ray structure and redox chemistry of the heptacobalt cluster Co3(CO)9[μ3-CCO2CH2CCH{Co4(CO)10}]

The tetrahedrane cluster reacts with Co₄(CO)₁₂ to furnish the heptacobalt compound Co₃(CO)₉[₃-CCO₂CH₂CCH{Co₄(CO)₁₀}] in high yield. Substitution of the pendant alkyne group by the Co₄(CO)₁₀ moiety was ascertained by IR and ¹H NMR spectroscopies, and the solid-state structure of Co₃(CO)₉[₃-CCO₂CH₂CCH{Co₄(CO)₁₀}] was unequivocally determined by X-ray crystallography. Co₃(CO)₉[₃-CCO₃CH₃CCH{Co₄(CO)₁₀}] crystallizes in the monoclinic space group P2 ₁/n, a = 12.895(13) Å, b = 18.803(18) Å, c = 13.748(13) Å, = 97.27(2)°, V = 3307(6) ų, Z = 4, d _calc = 2.087 mg/m³; R = 0.0493, R _w = 0.0989 for 4310 observed reflections with I > 2(I). The X-ray structure confirms the presence of an intact tetrahedral Co₃ moiety and an alkyne-tethered Co₄ butterfly cluster moiety. The cyclic voltammetric properties of Co₃(CO)₉[₃-CCO₂CH₂CCH{Co₄(CO)₁₀}] were examined and three reduction waves were found. The first two reduction waves correspond to the regionally localized 0/1^– redox couples on the tetra- and tricobalt moieties, respectively, while the third redox process is assigned to the 1^–/2^– reduction associated with the tetracobalt residue. Both 0/1^– redox couples are reversible, while the 1^–/2^– reduction exhibits only quasi-reversible behavior. No evidence for electronic communication between the Co₃ and Co₄ portions of the complex was observed. Extended Hückel MO calculations support the site of the first reduction occurring solely on the tetracobalt moiety of this Co₇ cluster.     

理论研究菱形结构ZnXO3(X=Ge,Sn和Pb)的力学性质

采用第一性原理的方法计算了菱形结构ZnXO3(X=Ge,Sn和Pb)的弹性系数,进一步研究了材料的力学性质,包括计算其力学稳定性,体模量B,剪切模量G,杨氏模量E,泊松比v和硬度等的力学参数.计算结果显示,菱形结构ZnXO3(X=Ge,Sn和Pb)均满足力学稳定条件;ZnGeO3的抗形变能力最强,硬度和刚度最大,但延展性较差;ZnPbO3的抗形变能力最弱,硬度和刚度最小,但具有较好的延展性.另外,计算了材料的力学各向异性系数,结果表明ZnPbO3的力学各向异性效果较为明显.Bader电荷计算结果表明Ge-O,Sn-O和Pb-O主要形成离子键和部分共价键,同时Ge-O键的离子键和共价键的比例介于Sn-O键和Pb-O键之间,与元素的电负性关系吻合.Ge-O,Sn-O和Pb-O键长依次变大,相互作用逐渐减弱,力学性能相应地降低.本文的研究结果可以对菱形结构ZnXO3在相关力学方面的应用提供重要的参考依据.