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Crystal structure characterization and electronic structure of a rare-earth-containing Zintl phase in the Yb–Al–Sb family: Yb3AlSb3
Acta Crystallographica Section C ( IF 0.7 ) Pub Date : 2021-05-26 , DOI: 10.1107/s2053229621005192
Rongqing Shang , An T. Nguyen , Allan He , Susan M. Kauzlarich

A rare-earth-containing compound, ytterbium aluminium antimonide, Yb3AlSb3 (Ca3AlAs3-type structure), has been successfully synthesized within the Yb–Al–Sb system through flux methods. According to the Zintl formalism, this structure is nominally made up of (Yb2+)3[(Al1−)(1b – Sb2−)2(2b – Sb1−)], where 1b and 2b indicate 1-bonded and 2-bonded, respectively, and Al is treated as part of the covalent anionic network. The crystal structure features infinite corner-sharing AlSb4 tetrahedra, [AlSb2Sb2/2]6−, with Yb2+ cations residing between the tetrahedra to provide charge balance. Herein, the synthetic conditions, the crystal structure determined from single-crystal X-ray diffraction data, and electronic structure calculations are reported.

中文翻译:

Yb-Al-Sb 族中含稀土的 Zintl 相的晶体结构表征和电子结构:Yb3AlSb3

已经通过助熔剂方法在 Yb-Al-Sb 系统中成功合成了一种含稀土化合物,锑化镱铝,Yb 3 AlSb 3(Ca 3 AlAs 3型结构)。根据 Zintl 形式主义,该结构名义上由 (Yb 2+ ) 3 [(Al 1− )( 1b – Sb 2− ) 2 ( 2b – Sb 1− )] 组成,其中1b2b表示 1-bonded和 2 键,Al 被视为共价阴离子网络的一部分。晶体结构具有无限共角AlSb4四面体,[AlSb 2 Sb 2/2 ] 6-,Yb 2+阳离子位于四面体之间以提供电荷平衡。本文报道了合成条件、由单晶 X 射线衍射数据确定的晶体结构和电子结构计算。
更新日期:2021-06-05
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