Materials Data on K2CuSbS3 by Materials Project
K2CuSbS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 5–50°. There are a spread of K–S bond distances ranging from 3.13–3.48 Å. In the second K1+ site, K1+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of K–S bond distances ranging from 3.19–3.23 Å. Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.37 Å. Sb3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.42–2.57 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five K1+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing SK5Sb octahedra. The corner-sharing octahedra tilt angles range from 8–15°. In the second S2- site, S2- is bonded to four K1+, one Cu1+, and one Sb3+ atom to form a mixture of distorted edge and corner-sharing SK4CuSb octahedra. The corner-sharing octahedra tilt angles range from 5–8°. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three K1+, two equivalent Cu1+, and one Sb3+ atom.