CuBSe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. Cu(1) is bonded to four equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra and corners with eight equivalent B(1)Se4 tetrahedra. B(1) is bonded to four equivalent Se(1) atoms to form BSe4 tetrahedra that share corners with four equivalent B(1)Se4 tetrahedra and corners with eight equivalent Cu(1)Se4 tetrahedra. Se(1) is bonded to two equivalent Cu(1) and two equivalent B(1) atoms to form corner-sharing SeCu2B2 tetrahedra.
CuBSe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. Cu(1) is bonded to four equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra and corners with eight equivalent B(1)Se4 tetrahedra. All Cu(1)-Se(1) bond lengths are 2.38 Å. B(1) is bonded to four equivalent Se(1) atoms to form BSe4 tetrahedra that share corners with four equivalent B(1)Se4 tetrahedra and corners with eight equivalent Cu(1)Se4 tetrahedra. All B(1)-Se(1) bond lengths are 2.09 Å. Se(1) is bonded to two equivalent Cu(1) and two equivalent B(1) atoms to form corner-sharing SeCu2B2 tetrahedra.