Plokhikh, Igor V. and Kuznetsov, Alexey N. and Charkin, Dmitri O. and Shevelkov, Andrei V. and Pfitzner, Arno (2019) Layered Compounds BaFMgPn (Pn = P, As, Sb, and Bi), Transition-Metal-Free Representatives of the 1111 Structure Type. INORGANIC CHEMISTRY, 58 (5). pp. 3435-3443. ISSN 0020-1669, 1520-510X
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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) angstrom/9.5032(1) angstrom, 4.3855(1) angstrom/9.5918(1) angstrom, 4.5733(1) angstrom/9.8184(1) angstrom, and 4.6359(1) angstrom/9.8599(1) angstrom, 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.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | CRYSTAL-STRUCTURE; PHYSICAL-PROPERTIES; TERNARY COMPOUNDS; ZRCUSIAS; SUPERCONDUCTOR; ALGORITHM; ELEMENTS; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Anorganische Chemie > Chair Prof. Dr. Arno Pfitzner |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 21 Apr 2020 06:36 |
| Last Modified: | 21 Apr 2020 06:36 |
| URI: | https://pred.uni-regensburg.de/id/eprint/27383 |
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