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DOE OSTI · 1207832

Materials Data on TaCu3Se4 by Materials Project

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Abstract

Cu3TaSe4 is Sulvanite structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. Ta5+ is bonded to four equivalent Se2- atoms to form TaSe4 tetrahedra that share edges with six equivalent CuSe4 tetrahedra. All Ta–Se bond lengths are 2.46 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with eight equivalent CuSe4 tetrahedra and edges with two equivalent TaSe4 tetrahedra. All Cu–Se bond lengths are 2.47 Å. Se2- is bonded to one Ta5+ and three equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing SeTaCu3 tetrahedra.

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36 MATERIALS SCIENCEcrystal structureCu-Se-TaTaCu3Se4

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2020-07-16. Materials Data on TaCu3Se4 by Materials Project. https://doi.org/10.17188/1207832

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