Materials Data on CuBiS2 by Materials Project
CuBiS2 is Chalcostibite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with eight equivalent BiS5 square pyramids, corners with four equivalent CuS4 tetrahedra, and an edgeedge with one BiS5 square pyramid. There are a spread of Cu–S bond distances ranging from 2.30–2.35 Å. Bi3+ is bonded to five S2- atoms to form distorted BiS5 square pyramids that share corners with eight equivalent CuS4 tetrahedra, edges with four equivalent BiS5 square pyramids, and an edgeedge with one CuS4 tetrahedra. There are a spread of Bi–S bond distances ranging from 2.61–3.12 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+ and two equivalent Bi3+ atoms to form corner-sharing SCu2Bi2 tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+ and three equivalent Bi3+ atoms.