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DOE OSTI · 1208435

Materials Data on GaCuSe2 by Materials Project

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Abstract

CuGaSe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight equivalent GaSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Ga–Se bond lengths are 2.47 Å. Se2- is bonded to two equivalent Cu1+ and two equivalent Ga3+ atoms to form corner-sharing SeGa2Cu2 tetrahedra.

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36 MATERIALS SCIENCEcrystal structureCu-Ga-SeGaCuSe2

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2020-07-14. Materials Data on GaCuSe2 by Materials Project. https://doi.org/10.17188/1208435

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