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Crystal structure of the new silicide LaNi11.8–11.4Si1.2–1.6
Zeitschrift für Naturforschung B ( IF 0.8 ) Pub Date : 2021-04-01 , DOI: 10.1515/znb-2021-0021
Bohdana Belan 1 , Tamara J. Bednarchuk 2 , Vasyl Kinzhybalo 2 , Mariya Dzevenko 1 , Svitlana Pukas 1 , Roman Gladyshevskii 1
Affiliation  

The intermetallic compound LaNi 11.8–11.4 Si 1.2–1.6 was synthesized by arc-melting and its crystal structure was determined using powder and single-crystal X-ray diffraction data. The compound adopts the cubic CaCu 6.5 Al 6.5 -type structure (space group Fm 3‾$\bar{3}$ c , Pearson code cF 112, Z = 8), which is a partially ordered ternary derivative of the NaZn 13 type: a = 11.256(4) Å, V = 1426.1(15) Å 3 , R = 0.0133, wR = 0.0285 for 93 reflections with I > 2 σ ( I ) for LaNi 11.4 Si 1.6 ; a = 11.25486(8) Å, V = 1425.68(2) Å 3 , R p = 4.17%, R wp = 5.85%, R B = 3.44% for LaNi 11.8 Si 1.2 . One of its crystallographic positions (96 i ) is occupied by a mixture of Ni and Si atoms. The structure of this new silicide can be represented as a packing of Ni-centered icosahedra and La-centered snub cubes, which are packed in a CsCl-related manner.

中文翻译:

新型硅化物LaNi11.8–11.4Si1.2–1.6的晶体结构

通过电弧熔化合成了金属间化合物LaNi 11.8-11.4 Si 1.2-1.6,并使用粉末和单晶X射线衍射数据确定了其晶体结构。该化合物采用立方CaCu 6.5 Al 6.5型结构(空间群Fm 3‾ $ \ bar {3} $ c,Pearson码cF 112,Z = 8),是NaZn 13型的部分有序三元衍生物:对于LaNi 11.4 Si 1.6的I> 2σ(I)的93次反射,a = 11.256(4)Å,V = 1426.1(15)Å3,R = 0.0133,wR = 0.0285; 对于LaNi 11.8 Si 1.2,a = 11.25486(8)Å,V = 1425.68(2)Å3,R p = 4.17%,R wp = 5.85%,RB = 3.44%。Ni和Si原子的混合物占据其结晶位置之一(96 i)。这种新型硅化物的结构可以表示为以CsCl相关的方式包装的以Ni为中心的二十面体和以La为中心的缓冲立方体的堆积。
更新日期:2021-04-14
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