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Layered Compounds BaFMgPn (Pn = P, As, Sb, and Bi), Transition-Metal-Free Representatives of the 1111 Structure Typeстатья
Статья опубликована в высокорейтинговом журнале
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 11 апреля 2019 г.
- Авторы: Plokhikh Igor V., Kuznetsov Alexey N., Charkin Dmitri O., Shevelkov Andrei V., Pfitzner Arno
- Журнал: Inorganic Chemistry
- Том: 58
- Год издания: 2019
- Издательство: American Chemical Society
- Местоположение издательства: United States
- Первая страница: 3435
- Последняя страница: 3443
- DOI: 10.1021/acs.inorgchem.8b03554
- Аннотация: 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.
- Добавил в систему: Кузнецов Алексей Николаевич