Materials Data on CuBSe2 by Materials Project
CuBSe2 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 BSe4 tetrahedra. All Cu–Se bond lengths are 2.40 Å. B3+ is bonded to four equivalent Se2- atoms to form BSe4 tetrahedra that share corners with four equivalent BSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All B–Se bond lengths are 2.10 Å. Se2- is bonded to two equivalent Cu1+ and two equivalent B3+ atoms to form corner-sharing SeCu2B2 tetrahedra.
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