Materials Data on CuBS2 by Materials Project
CuBS2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with eight equivalent BS4 tetrahedra. All Cu–S bond lengths are 2.28 Å. B3+ is bonded to four equivalent S2- atoms to form BS4 tetrahedra that share corners with four equivalent BS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All B–S bond lengths are 1.95 Å. S2- is bonded to two equivalent Cu1+ and two equivalent B3+ atoms to form corner-sharing SCu2B2 tetrahedra.
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