One nickel too many: A distorted HoCoGa5-type structure motif and topological heteroclusters in a ternary Ti2-xNi3Ga9 intermetallic

IF 3.5 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR Journal of Solid State Chemistry Pub Date : 2025-05-01 Epub Date: 2025-01-24 DOI:10.1016/j.jssc.2025.125223

Sofiya M. Lukacheva , Elena Yu. Zakharova , Anastasiia Yu. Makhaneva , Sergey N. Nesterenko , Sergey M. Kazakov , Konstantin A. Lyssenko , Alexander M. Banaru , Alexey N. Kuznetsov

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Abstract

A new gallium-rich intermetallic Ti_2-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 Ti_2-xNi₃Ga₉ and HoCoGa₅-type structure was established. DFT calculations on the electronic structure of Ti_2-xNi₃Ga₉ confirm metallic nature of the compound, while bonding analysis results favor the bonding scheme in Ti_2-xNi₃Ga₉ as compared to its HoCoGa₅-type hypothetical analogue.

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多一个镍：三元Ti2-xNi3Ga9金属间化合物中扭曲的hocoga5型结构基序和拓扑异质团簇

采用高温法制备了一种新型富镓金属间化合物Ti2-xNi3Ga9。通过单晶、粉末x射线分析和能量色散x射线光谱相结合的方法确定了化合物的组成和结构。获得的金属间化合物以其自身的结构类型结晶，具有x ~ 0.3-0的窄均匀区。建立了Ti2-xNi3Ga9与hocoga5型结构之间的拓扑关系。对Ti2-xNi3Ga9电子结构的DFT计算证实了该化合物的金属性质，而与hocoga5型假想类似物相比，键合分析结果更倾向于Ti2-xNi3Ga9的键合方案。

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来源期刊

Journal of Solid State Chemistry 化学-无机化学与核化学

CiteScore

6.00

自引率

9.10%

发文量

848

审稿时长

25 days

期刊介绍： Covering major developments in the field of solid state chemistry and related areas such as ceramics and amorphous materials, the Journal of Solid State Chemistry features studies of chemical, structural, thermodynamic, electronic, magnetic, and optical properties and processes in solids.