Crystal structure characterization and electronic structure of a rare-earth-containing Zintl phase in the Yb–Al–Sb family: Yb 3 AlSb 3
Crystal structure characterization and electronic structure of a rare-earth-containing Zintl phase in the Yb–Al–Sb family: Yb 3 AlSb 3
复制标题
Yb−Al−Sb 族中含稀土 Zintl 相的晶体结构表征和电子结构：Yb 3 AlSb 3
DOI：
10.1107/s2053229621005192
复制
发表时间：
2021
期刊：
影响因子：
--
通讯作者：
Kauzlarich, Susan M.
中科院分区：
文献类型：
--
作者：
Shang, Rongqing;Nguyen, An T.;He, Allan;Kauzlarich, Susan M.
采用助熔剂法在Yb-Al-Sb系统中成功地合成了含稀土化合物Yb_3AlSb_3（Ca_3AlAs_3型结构）。根据Zintl形式主义，这种结构名义上由（Yb 2+）3[（Al 1 −）（1b-Sb 2 −）2（2b-Sb 1 −）]组成，其中1b和2b分别表示1键和2键，Al被视为共价阴离子网络的一部分。晶体结构具有无限的角共享AlSb 4四面体，[AlSb 2Sb 2/2]6−，Yb 2+阳离子位于四面体之间以提供电荷平衡。在此，合成条件，从单晶X-射线衍射数据确定的晶体结构，和电子结构计算报告。
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.