| Download ( PDF | 2MB) |
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. und 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), S. 3435-3443.
Veröffentlichungsdatum dieses Volltextes: 04 Jun 2019 11:54
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.40287
Zusammenfassung
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.
Alternative Links zum Volltext
Beteiligte Einrichtungen
Details
| Dokumentenart | Artikel | ||||
| Titel eines Journals oder einer Zeitschrift | Inorg. Chem | ||||
| Verlag: | AMER CHEMICAL SOC | ||||
|---|---|---|---|---|---|
| Ort der Veröffentlichung: | WASHINGTON | ||||
| Band: | 58 | ||||
| Nummer des Zeitschriftenheftes oder des Kapitels: | 5 | ||||
| Seitenbereich: | S. 3435-3443 | ||||
| Datum | 2019 | ||||
| Institutionen | Chemie und Pharmazie > Institut für Anorganische Chemie > Lehrstuhl Prof. Dr. Arno Pfitzner | ||||
| Identifikationsnummer |
| ||||
| Stichwörter / Keywords | CRYSTAL-STRUCTURE; PHYSICAL-PROPERTIES; TERNARY COMPOUNDS; ZRCUSIAS; SUPERCONDUCTOR; ALGORITHM; ELEMENTS; | ||||
| Dewey-Dezimal-Klassifikation | 500 Naturwissenschaften und Mathematik > 540 Chemie | ||||
| Status | Veröffentlicht | ||||
| Begutachtet | Ja, diese Version wurde begutachtet | ||||
| An der Universität Regensburg entstanden | Ja | ||||
| URN der UB Regensburg | urn:nbn:de:bvb:355-epub-402878 | ||||
| Dokumenten-ID | 40287 |
Downloadstatistik
Downloadstatistik