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Bismuth Polycations Revisited: Alternative Synthesis and Electronic Structure of Bi6Br7, and Bonding in Main-Group Polyatomic Ions from a Direct Space Perspectiveстатья
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: 25 ноября 2020 г.
- Авторы: Stroganova Ekaterina A., Troyanov Sergey I., Morozov Igor V., Kuznetsov Alexey N.
- Журнал: Crystals
- Том: 10
- Номер: 10
- Год издания: 2020
- Издательство: MDPI
- Местоположение издательства: Basel, Switzerland
- Первая страница: 940
- Последняя страница: 940
- DOI: 10.3390/cryst10100940
- Аннотация: A bismuth subbromide, Bi6Br7, was synthesized in the form of single crystals using thereaction between Bi and Hg2Br2in a gradient furnace. Its crystal structure was reinvestigatedby low-temperature single-crystal X-ray diffraction (Pnnm,a=15.4996(6) Å,b=23.6435(7) Å,c=9.0231(2) Å,Z=8, R1=0.041, wRall=0.087). Based on the diffraction data, the structuredescription was revised as containing Bi95+cluster polycations and1∞[Bi3Br145−] ladder-like anions.DFT calculations of band structure showed the compound to be a narrow-gap semiconductor witha band gap of ca. 1.3 eV, with the nature of the compound as ionic salt confirmed by chargedensity analysis. Direct-space bonding analysis based on the ELF topology and QTAIM partitioning,performed for all known homoatomic bismuth polycations, as well as isoelectronic main-group metalions, shows patterns of localized pairwise and three-center bonding forming the frameworks of theclusters. In addition to obtaining new data, the use of highly augmented basis sets allowed us torevise and amend several previously made conclusions regarding bonding in such species.
- Добавил в систему: Кузнецов Алексей Николаевич