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Layered Compounds BaFMgPn (Pn = P, As, Sb, and Bi), Transition-Metal-Free Representatives of the 1111 Structure Type.

Authors :
Plokhikh IV
Kuznetsov AN
Charkin DO
Shevelkov AV
Pfitzner A
Source :
Inorganic chemistry [Inorg Chem] 2019 Mar 04; Vol. 58 (5), pp. 3435-3443. Date of Electronic Publication: 2019 Feb 21.
Publication Year :
2019

Abstract

Four new transition metal-free pnictide representatives of the LaOAgS structure type were predicted by DFT calculations and found in the BaFMgPn (Pn = P, As, Sb and Bi) family. The compounds adopt the tetragonal space group P4 /nmm with the unit cell parameters a/ c 4.3097(1) Å/9.5032(1) Å, 4.3855(1) Å/9.5918(1) Å, 4.5733(1) Å/9.8184(1) Å, and 4.6359(1) Å/9.8599(1) Å, respectively. According to the DFT calculations, these new compounds are semiconductors with band gaps steadily decreasing from Pn = P ( ca. 2 eV) to Pn = Bi ( ca. 1 eV). The corresponding strontium fluoride and rare-earth oxide analogs are unlikely to exist and have not been observed yet. The trends of the stability within 1111 and structurally and/or chemically related compounds based on a combined consideration of geometry and DFT calculations are discussed.

Details

Language :
English
ISSN :
1520-510X
Volume :
58
Issue :
5
Database :
MEDLINE
Journal :
Inorganic chemistry
Publication Type :
Academic Journal
Accession number :
30788958
Full Text :
https://doi.org/10.1021/acs.inorgchem.8b03554