HfReSi的合成、晶体结构及成键特性

Synthesis,Structure and Bonding Features of HfReSi

电弧熔炼方法合成了ＨｆＲｅＳｉ，单晶Ｘ射线衍射方法测定了晶体结构．晶体学及结构修正参数：化学式ＨｆＲｅＳｉ，Ｍｒ＝３９４．８９，六方晶系，ＺｒＡｌＮｉ类型，（１８９）Ｐ－６２ｍ，ａ＝０．６９３４３（７）ｎｍ，ｃ＝０．３３９５０（６）ｎｍ，Ｖ＝０．１４１３７（３）ｎｍ３，Ｚ＝３，Ｄｘ＝１４．０２４ｇ／ｃｍ３，μ＝９４．２９ｍｍ－１（λＭｏＫα＝０．０７１０７ｎｍ），Ｆ（０００）＝４８５，Ｔ＝２９６Ｋ，对于９个修正参数和３５８个独立可观察衍射点Ｒ＝０．０６４，ｗＲ＝０．０６３．此结构中，Ｒｅ－Ｓｉ形成紧密结合的准一维三方棱柱，柱之间通过Ｓｉ原子的过渡成键桥联形成柱的密堆积．原子尺寸效应是我们理解此结构和其它Ｆｅ２Ｐ多元替代结构的形成的关键．

HfReSi was synthesized by arcmelting method and its crystal structure characterized by single crystal method. Crystallographic and refined structure parameters:chemical formulae HfReSi, Mr =394.89, hexagonal, ZrAlNi type, (189) P 62m, a =0.693 43(7) nm, c =0.339 50(6) nm, V =0.141 37(3) nm 3, Z =3, Dx =14.024 g/cm 3, μ =94.29 mm -1 ( λ MoKα=0.071 07 nm), F (000)=485, T =296 K, R =0.064 and wR =0.063 for 9 refined parameters and 358 contributing independent observed reflections. The structure is characterized by tight covalent bonded Re Si psuodo one dimensional trigonal prismatic columns. These columns are connected to other six columns alike forming close packed frame through Re Si Re bridge with transitional bonding features. The atom size effect is the key role to our understanding of the formation of this structure and other Fe 2P type substitution variants.