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DOE OSTI · 1719541

Materials Data on GaCuTe2 by Materials Project

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Abstract

CuGaTe2 is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six equivalent CuTe4 tetrahedra and corners with six equivalent GaTe4 tetrahedra. There are three shorter (2.58 Å) and one longer (2.61 Å) Cu–Te bond lengths. Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with six equivalent CuTe4 tetrahedra and corners with six equivalent GaTe4 tetrahedra. There are one shorter (2.60 Å) and three longer (2.76 Å) Ga–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one Cu1+ and three equivalent Ga3+ atoms to form corner-sharing TeGa3Cu tetrahedra. In the second Te2- site, Te2- is bonded to three equivalent Cu1+ and one Ga3+ atom to form corner-sharing TeGaCu3 tetrahedra.

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36 MATERIALS SCIENCEcrystal structureCu-Ga-TeGaCuTe2

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2020-05-03. Materials Data on GaCuTe2 by Materials Project. https://doi.org/10.17188/1719541

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