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DOE OSTI · 1207789

Materials Data on NbCu3Se4 by Materials Project

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Abstract

Cu3NbSe4 is Sulvanite structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. Nb5+ is bonded to four equivalent Se2- atoms to form NbSe4 tetrahedra that share edges with six equivalent CuSe4 tetrahedra. All Nb–Se bond lengths are 2.47 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 NbSe4 tetrahedra. All Cu–Se bond lengths are 2.47 Å. Se2- is bonded to one Nb5+ and three equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeNbCu3 tetrahedra.

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36 MATERIALS SCIENCEcrystal structureCu-Nb-SeNbCu3Se4

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2020-07-16. Materials Data on NbCu3Se4 by Materials Project. https://doi.org/10.17188/1207789

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