三元和四元金属间化物中原子的配位数规律

Atom Coordinations in Ternary and Quaternary Intermetallic Compounds

对不同元素在不同三元和四元金属间化物结构类型中的原子配位环境进行了研究，所涉及的体系包括：１）Ｒ－Ｔ－Ｍ，２）Ｒ－Ｍ′－Ｍ，３）Ｒ－Ｔ－Ｍ′，４）Ｔ－Ｍ′－Ｍ，５）四元化合物（这里Ｒ表示稀土、碱土金属和低族过渡金属元素如Ｔｉ、Ｚｒ、Ｈｆ等，Ｔ表示高族过渡金属如Ｆｅ、Ｃｏ、Ｎｉ等，Ｍ′表示Ａｌ或Ｇａ，Ｍ表示其它主族元素Ｂ、Ｃ、Ｓｉ、Ｇｅ、Ｐ和Ａｓ）．研究了在３２４种完全有序结构类型中占据２０４６个不同晶体学位置的原子的配位环境，计算了它们的配位数，作出反映不同原子配位数规律的配位数分布直方图。

The atom coordinations for different elements in different ternary and quaternary intermetallic structure types have been investigated. The compounds dealt with here can be divided into several sets : (1) R T M, (2) R M′ M, (3) R T M′, (4) T M′ M and (5) quaternary compounds (R denotes alkaline earth, rare earth or early transition metal, T transition metal, M′ either Al or Ga, and M other main group elements as B, C, Si, Ge, P and As). Atoms occupying 2046 different crystallographic sites in 324 structure types have been studied and their coordination environments calculated. As results, the coordination number distribution histograms have been established for different elements. From these coordination number histograms one can conclude that each atom has its own preferred specific coordination number(s).