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Merging the AuCu3- and BaAl4-based structure motifs: flux-assisted synthesis, crystal, and electronic structure of Ca2Pt7XP4-d phosphide platinides (X=Al, Ti, and Zn)статья
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, Kuznetsov Alexey N.
- Журнал: Dalton Transactions
- Год издания: 2022
- Издательство: Royal Society of Chemistry
- Местоположение издательства: United Kingdom
- DOI: 10.1039/d2dt03367d
- Аннотация: Three quaternary phosphide platinides, Ca2Pt7AlP3.00(4), Ca2Pt7TiP3.24(4), and Ca2Pt7ZnP2.78(2), were synthesized by a high-temperature technique using lead as a flux. According to the single-crystal diffraction data, they are isotypic and crystallize in the tetragonal space group I4/mmm with Z = 2 (Ca2Pt7AlP3.00(4): a = 3.9893(6) Å, c = 26.832(5) Å; Ca2Pt7TiP3.24(4): a = 3.99610(10) Å, c = 26.9074(17) Å; Ca2Pt7ZnP2.78(2): a = 4.0020(2) Å, c = 26.5549(17) Å) and thus represent first europium-free compounds of the Eu2Pt7AlP2.95 structure type. Their structures can be described as an intergrowth of the AuCu3- and CaBe2Ge2-type blocks. DFT calculations predict metallic conductivity and non-magnetic state for all three compounds. Bonding analysis based on the Bader charge distribution and ELF topology reveals a combination of localized covalent and ionic interactions in the CaBe2Ge2-type fragments and complex pattern of pairwise, multi-center, and ionic interactions in the AuCu3-type fragments that closely reproduces bonding in the parent Pt3X (X=Al, Ti, Zn) binary intermetallics.
- Добавил в систему: Кузнецов Алексей Николаевич