Materials Data on Cu3SbS3 by Materials Project

Cu3SbS3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted corner-sharing CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.26–2.85 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.31 Å. In the third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–2.30 Å. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.51 Å) and one longer (2.52 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Cu1+ and one Sb3+ atom. In the second S2- site, S2- is bonded to three Cu1+ and one Sb3+ atom to form distorted corner-sharing SCu3Sb trigonal pyramids. In the third S2- site, S2- is bonded to three Cu1+ and one Sb3+ atom to form distorted corner-sharing SCu3Sb tetrahedra.