A new isopolyoxovanadate [Ni(1,10′-phen) 3] 2 [V Ⅳ 2V Ⅴ 8O 26] was hydrothermally synthesized and structurally characterized by the single crystal X-ray diffraction. The compound crystallizes in orthorhombic system...A new isopolyoxovanadate [Ni(1,10′-phen) 3] 2 [V Ⅳ 2V Ⅴ 8O 26] was hydrothermally synthesized and structurally characterized by the single crystal X-ray diffraction. The compound crystallizes in orthorhombic system, space group Pbcn with a=1.362 9(3) nm, b=2.215 6(4) nm, c= 2.571 2(4) nm, V=7.764(2) nm 3, Z=4, R=0.040 3, wR 2=0.044 6. The compound exhibits an unusual empty ellipsoidal cage, which is constructed by eight {V ⅤO 4} tetrahedra and two {V ⅣO 5} square pyramids via corner-sharing modes. The chiral [Ni(1,10′-phen) 3] 2+ complexes act as the counter cations.展开更多
采用平面波超软赝势密度泛函理论的方法研究了Zn_3V_2O_8的能带结构、电子态密度和光学特性。能带结果显示Zn_3V_2O_8呈间接带隙的绝缘体型能带,其禁带宽度为2.9 e V。详细的电子态密度结果显示其费米面上的态密度达到20 e/e V,费米能...采用平面波超软赝势密度泛函理论的方法研究了Zn_3V_2O_8的能带结构、电子态密度和光学特性。能带结果显示Zn_3V_2O_8呈间接带隙的绝缘体型能带,其禁带宽度为2.9 e V。详细的电子态密度结果显示其费米面上的态密度达到20 e/e V,费米能级附近的能级由Zn3p、V3p和O2p电子形成,Zn3d和O2s之间有强的杂化作用。介电性能结果显示在4.4~5.7 e V附近有强的吸收峰,在20.6 e V附近有一个次强吸收峰;吸收光谱显示在6.8 e V处有强吸收,在20.7 e V处有一个较弱的吸收峰。展开更多
Two new crystals of chlorovanadates,Ba_8Cs_5V_8O_（24）Cl_（13）（1） and MgCsV_2O_6Cl（2）,were grown in the molten salt media. 1 crystallizes in tetragonal,space group P4/mmm（No. 123）,with a = 14.801（2）,c = 12....Two new crystals of chlorovanadates,Ba_8Cs_5V_8O_（24）Cl_（13）（1） and MgCsV_2O_6Cl（2）,were grown in the molten salt media. 1 crystallizes in tetragonal,space group P4/mmm（No. 123）,with a = 14.801（2）,c = 12.341（3） ？,V = 2703.5（8） ？~3,Z = 2,Mr = 3015.56,F（000） = 2640,μ = 11.044 mm-1,Dc = 3.704 g/cm3,the final R = 0.0380 and wR = 0.0937 for 1654 observed reflections with I 〉 2σ（I）. 2 crystallizes in a monoclinic space group C2/c（No. 15） with a = 11.128（2）,b = 10.540（2）,c = 6.9892（14） ？,β = 118.38（3）°,V = 721.2（2） ？~3,Z = 4,M_r = 390.55,F（000） = 712,μ = 7.997 mm-1,D_c = 3.597 g/cm^3,the final R = 0.0537 and w R = 0.1363 for 740 observed reflections with I 〉 2σ（I）. 1 exhibits a novel 8-membered-ring [V_8O_（24）] consisting of 8 corner-shared VO_4 tetrahetra,but in 2,an infinite ladder-like [VO_3]_∞ chain is formed by VO_5 square pyramids through sharing the edges.展开更多
文摘A new isopolyoxovanadate [Ni(1,10′-phen) 3] 2 [V Ⅳ 2V Ⅴ 8O 26] was hydrothermally synthesized and structurally characterized by the single crystal X-ray diffraction. The compound crystallizes in orthorhombic system, space group Pbcn with a=1.362 9(3) nm, b=2.215 6(4) nm, c= 2.571 2(4) nm, V=7.764(2) nm 3, Z=4, R=0.040 3, wR 2=0.044 6. The compound exhibits an unusual empty ellipsoidal cage, which is constructed by eight {V ⅤO 4} tetrahedra and two {V ⅣO 5} square pyramids via corner-sharing modes. The chiral [Ni(1,10′-phen) 3] 2+ complexes act as the counter cations.
文摘采用平面波超软赝势密度泛函理论的方法研究了Zn_3V_2O_8的能带结构、电子态密度和光学特性。能带结果显示Zn_3V_2O_8呈间接带隙的绝缘体型能带,其禁带宽度为2.9 e V。详细的电子态密度结果显示其费米面上的态密度达到20 e/e V,费米能级附近的能级由Zn3p、V3p和O2p电子形成,Zn3d和O2s之间有强的杂化作用。介电性能结果显示在4.4~5.7 e V附近有强的吸收峰,在20.6 e V附近有一个次强吸收峰;吸收光谱显示在6.8 e V处有强吸收,在20.7 e V处有一个较弱的吸收峰。
基金supported by the National Natural Science Foundation of China(No.21541009)
文摘Two new crystals of chlorovanadates,Ba_8Cs_5V_8O_（24）Cl_（13）（1） and MgCsV_2O_6Cl（2）,were grown in the molten salt media. 1 crystallizes in tetragonal,space group P4/mmm（No. 123）,with a = 14.801（2）,c = 12.341（3） ？,V = 2703.5（8） ？~3,Z = 2,Mr = 3015.56,F（000） = 2640,μ = 11.044 mm-1,Dc = 3.704 g/cm3,the final R = 0.0380 and wR = 0.0937 for 1654 observed reflections with I 〉 2σ（I）. 2 crystallizes in a monoclinic space group C2/c（No. 15） with a = 11.128（2）,b = 10.540（2）,c = 6.9892（14） ？,β = 118.38（3）°,V = 721.2（2） ？~3,Z = 4,M_r = 390.55,F（000） = 712,μ = 7.997 mm-1,D_c = 3.597 g/cm^3,the final R = 0.0537 and w R = 0.1363 for 740 observed reflections with I 〉 2σ（I）. 1 exhibits a novel 8-membered-ring [V_8O_（24）] consisting of 8 corner-shared VO_4 tetrahetra,but in 2,an infinite ladder-like [VO_3]_∞ chain is formed by VO_5 square pyramids through sharing the edges.
