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