One Nickel Too Many: a Distorted HoCoGa5-type Structure Motif and Topological Heteroclusters in a Ternary Ti2-xNi3Ga9 Intermetallic

Авторы: Lukacheva Sofiya M., Zakharova E.Yu, Makhaneva Anastasiia Yu, Nesterenko Sergey N., Kazakov Sergey M., Lyssenko Konstantin A., Banaru Alexander M., Kuznetsov Alexey N.
Журнал: Journal of Solid State Chemistry
Том: 345
Год издания: 2025
Издательство: Elsevier B.V.
Местоположение издательства: Netherlands
Номер статьи: 125223
DOI: 10.1016/j.jssc.2025.125223
Аннотация: A new gallium-rich intermetallic Ti2-xNi3Ga9 was synthesized by high-temperature techniques as bulk samples and single crystals. The composition and structure of the compound were established by a combination of single-crystal and powder X-ray analysis and energy-dispersive X-ray spectroscopy. The obtained intermetallic compound crystallizes in its own structure type and has a narrow homogeneous region of x∼0.3-0. The topological relationship between Ti2-xNi3Ga9 and HoCoGa5-type structure was established. DFT calculations on the electronic structure of Ti2-xNi3Ga9 confirm metallic nature of the compound, while bonding analysis results favor the bonding scheme in Ti2-xNi3Ga9 as compared to its HoCoGa5-type hypothetical analogue.Keywords: Intermetallics; Crystal chemistry; DFT calculations; Electronic structure; Topology
Добавил в систему: Лукачева София Максимовна

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