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Synthesis, Crystal and Electronic Structure of Layered AM Sb Compounds ( A = Rb, Cs; M = Zn, Cd)
Author(s) -
OwensBaird Bryan,
Wang LinLin,
Lee Shan,
Kovnir Kirill
Publication year - 2020
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201900284
Subject(s) - tetragonal crystal system , crystal structure , crystallography , band gap , structure type , electronic band structure , hexagonal crystal system , group (periodic table) , space group , electronic structure , thermal stability , chemistry , semiconductor , materials science , stereochemistry , x ray crystallography , diffraction , condensed matter physics , physics , computational chemistry , optics , optoelectronics , organic chemistry
Synthesis, crystal structure, thermal stability, and electronic band structure of four new metal antimonides AM Sb ( A = Rb, Cs; M = Zn, Cd) are reported. CsZnSb and RbZnSb crystallize in the hexagonal ZrBeSi structure type, in a P 6 3 / mmc space group (no. 194, Z = 2) and unit cell dimensions of a = 4.5588(2)/4.5466(4) Å and c = 11.9246(6)/11.0999(10) Å. CsCdSb and RbCdSb crystallize in the tetragonal PbFCl structure type in a P 4/ nmm space group (no. 129; Z = 2) and unit cell parameters of a = 4.8884(5)/4.8227(3) Å and c = 8.8897(9)/8.5492(7) Å. All four compounds are air‐ and water‐sensitive and are shown through DSC measurements to decompose between 975 K and 1060 K. Analysis of the calculated electronic band structure shows that the Zn‐containing antimonides are topologically trivial narrow bandgap semiconductors, whereas Cd‐containing compounds exhibit a band inversion along Γ ‐ Z direction.
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