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New layered compounds BaFMgPn (Pn= P, As, Sb and Bi), transition-metal-free representatives of the LaOAgS structure
Plokhikh, Igor V., Kuznetsov, Alexey N., Charkin, Dmitri O., Shevelkov, Andrei V. and Pfitzner, Arno
(2019)
New layered compounds BaFMgPn (Pn= P, As, Sb and Bi), transition-metal-free representatives of the LaOAgS structure.
Inorg. Chem 58 (5), pp. 3435-3443.
Date of publication of this fulltext: 04 Jun 2019 11:54
Article
DOI to cite this document: 10.5283/epub.40287
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) 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) ...
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.
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| Item type | Article | ||||
| Journal or Publication Title | Inorg. Chem | ||||
| Publisher: | AMER CHEMICAL SOC | ||||
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| Place of Publication: | WASHINGTON | ||||
| Volume: | 58 | ||||
| Number of Issue or Book Chapter: | 5 | ||||
| Page Range: | pp. 3435-3443 | ||||
| Date | 2019 | ||||
| Institutions | Chemistry and Pharmacy > Institut für Anorganische Chemie > Chair Prof. Dr. Arno Pfitzner | ||||
| Identification Number |
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| Keywords | CRYSTAL-STRUCTURE; PHYSICAL-PROPERTIES; TERNARY COMPOUNDS; ZRCUSIAS; SUPERCONDUCTOR; ALGORITHM; ELEMENTS; | ||||
| Dewey Decimal Classification | 500 Science > 540 Chemistry & allied sciences | ||||
| Status | Published | ||||
| Refereed | Yes, this version has been refereed | ||||
| Created at the University of Regensburg | Yes | ||||
| URN of the UB Regensburg | urn:nbn:de:bvb:355-epub-402878 | ||||
| Item ID | 40287 |
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