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DOE OSTI · 1743266

Materials Data on GaCuTe2 by Materials Project

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Abstract

CuGaTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cu1+ is bonded to six equivalent Te2- atoms to form CuTe6 octahedra that share corners with six equivalent GaTe6 octahedra, edges with six equivalent CuTe6 octahedra, and edges with six equivalent GaTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Cu–Te bond lengths are 2.79 Å. Ga3+ is bonded to six equivalent Te2- atoms to form GaTe6 octahedra that share corners with six equivalent CuTe6 octahedra, edges with six equivalent CuTe6 octahedra, and edges with six equivalent GaTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ga–Te bond lengths are 2.92 Å. Te2- is bonded to three equivalent Cu1+ and three equivalent Ga3+ atoms to form a mixture of edge and corner-sharing TeGa3Cu3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEcrystal structureCu-Ga-TeGaCuTe2

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2020-05-02. Materials Data on GaCuTe2 by Materials Project. https://doi.org/10.17188/1743266

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