Zintl相化合物α-BaZn_2P_2的合成、结构和性能（英文）  

Synthesis,Structure,and Properties of Zintl Phase Compound α-BaZn_2P_2

作　　者：白明成 潘明艳 汪琳[1] 齐红基[2] 王虎[2] 

机构地区：[1]上海大学材料科学与工程学院,上海200444 [2]中国科学院上海光学精密机械研究所,强激光材料重点实验室,上海201800

出　　处：《无机化学学报》2018年第2期277-282,共6页Chinese Journal of Inorganic Chemistry

基　　金：国家自然科学基金(N0.11304193,11375112)资助项目.

摘　　要：通过Sn助熔剂法在高温下合成一种Zintl相化合物α-BaZn_2P_2,通过X射线单晶衍射确定其晶体结构与α-BaCu_2S_2同构,属于Pnma空间群。α-Ba Zn2P2的晶格参数为:a=0.976 78(5)nm,b=0.413 34(2)nm,c=1.060 55(5)nm。与高温相β-BaZn_2P_2的层状结构不同,低温相α-Ba Zn2P2具有三维网格结构。其中Zn P4四面体通过共边和共顶2种方式连接形成阴离子框架,Ba2+作为阳离子填隙其中。基于密度泛函理论计算了该化合物的能带结构和态密度,结果表明该化合物是窄带隙半导体(Eg=0.4 e V)。另外,DSC和变温XRD结果表明高温下α-BaZn_2P_2分解为Ba4P5,Zn P4等二元相。A Zintl phase compound α-BaZn2P2, was synthesized through the high-temperature Sn-flux reaction. Single-crystal X-ray diffraction was used to accurately determine its structure, which is similar to α-BaCu2S2-type structure （Pnma）. The cell parameters of α-BaZn2P2 are a=0.976 78（5） nm, b=0.413 34（2） nm, c=1.060 55（5） nm. Unlike high-temperature-phase β-BaZn2P2, which has a layer structure, low-temperature-phase α-BaZn2P2 has a three-dimensional network structure, where ZnP4 tetrahedra form an anion frame by sharing sides or vertices, with Ba2＋ cations residing within. The band structure and state density of the compound were calculated using density functional theory. The results indicate that the compound is a narrow-bandgap semiconductor （Eg=0.4 eV）. In addition, differential scanning calorimetry and temperature-dependent XRD results show that α-BaZn2P2 decomposes into binary phases like Ba4P5 and ZnP4 at high temperatures.

关 键 词：Zintl相化合物 磷族化合物 晶体结构 电子结构 

分 类 号：O614.23[理学—无机化学] O614.241[理学—化学]