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DOE OSTI · 1198989

Materials Data on CuSe2 by Materials Project

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Abstract

CuSe2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cu3+ is bonded to six equivalent Se+1.50- atoms to form CuSe6 octahedra that share corners with twelve equivalent CuSe6 octahedra and corners with six equivalent SeCu3Se tetrahedra. The corner-sharing octahedral tilt angles are 65°. All Cu–Se bond lengths are 2.58 Å. Se+1.50- is bonded to three equivalent Cu3+ and one Se+1.50- atom to form distorted SeCu3Se tetrahedra that share corners with three equivalent CuSe6 octahedra and corners with fifteen equivalent SeCu3Se tetrahedra. The corner-sharing octahedral tilt angles are 77°. The Se–Se bond length is 2.38 Å.

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36 MATERIALS SCIENCEcrystal structureCu-SeCuSe2

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2020-07-16. Materials Data on CuSe2 by Materials Project. https://doi.org/10.17188/1198989

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