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Crystal structure characterization and electronic structure of a rare‐earth‐containing Zintl phase in the Yb–Al–Sb family: Yb 3 AlSb 3
Author(s) -
Shang Rongqing,
Nguyen An T.,
He Allan,
Kauzlarich Susan M.
Publication year - 2021
Publication title -
acta crystallographica section c
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.304
H-Index - 17
ISSN - 2053-2296
DOI - 10.1107/s2053229621005192
Subject(s) - antimonide , ytterbium , crystal structure , crystallography , materials science , zintl phase , rare earth , electronic structure , flux method , tetrahedron , single crystal , doping , chemistry , computational chemistry , metallurgy , optoelectronics
A rare‐earth‐containing compound, ytterbium aluminium antimonide, Yb 3 AlSb 3 (Ca 3 AlAs 3 ‐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 (Yb 2+ ) 3 [(Al 1− )( 1b – Sb 2− ) 2 ( 2b – Sb 1− )], 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 AlSb 4 tetrahedra, [AlSb 2 Sb 2/2 ] 6− , with Yb 2+ 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.