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Metal-Rich Phosphides Obtained from the Lead Flux: Synthesis, Crystal, and Electronic Structure of Sr5Pt12P9 and BaPt3P2статья
Статья опубликована в высокорейтинговом журнале
Статья опубликована в журнале из списка Web of Science и/или Scopus- Авторы: Makhaneva Anastasiya Yu, Zakharova Elena Yu, Nesterenko Sergey N., Lyssenko Konstantin A., Yapaskurt Vasiliy O., Kuznetsov Alexey N.
- Журнал: Inorganic Chemistry
- Том: 61
- Номер: 24
- Год издания: 2022
- Издательство: American Chemical Society
- Местоположение издательства: United States
- Первая страница: 9173
- Последняя страница: 9183
- DOI: 10.1021/acs.inorgchem.2c00747
- Аннотация: Using a high-temperature ampoule technique and lead metal as a flux, we have grown single crystals and determined crystal structures from single-crystal X-ray diffraction data of two metal-rich phosphides, Sr5Pt12P9 (P 21/m, a = 6.1472(3) Å, b = 25.1713(13) Å, c = 6.4635(3) Å, β = 99.604(2)°, Z = 2, R1 = 0.0326, wR2 = 0.0786) and BaPt3P2 (P 212121, a = 6.3605(6) Å, b = 6.8541(7) Å, c = 11.3493(12) Å, Z = 4, R1 = 0.0231, wR2 = 0.0501). Both compounds belong to their own structure types and feature 3D networks of Pt and P atoms, with the channels occupied by alkaline earth metal cations. Density functional theory calculations reveal Sr5Pt12P9 to be a metal, while BaPt3P2 is a narrow-gap semiconductor with a band gap of 0.24 eV. Bonding analysis shows that both compounds feature networks of prominent covalent localized Pt–P bonds, responsible for their structural stability, as well as additional weaker and, likely, less localized Pt–Pt interactions.
- Добавил в систему: Кузнецов Алексей Николаевич