Materials Data on Cu11Sb4S13 by Materials Project

Abstract

Cu11Sb4S13 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Cu+1.09+ sites. In the first Cu+1.09+ site, Cu+1.09+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–2.30 Å. In the second Cu+1.09+ site, Cu+1.09+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.32 Å. In the third Cu+1.09+ site, Cu+1.09+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.20 Å) and two longer (2.31 Å) Cu–S bond lengths. In the fourth Cu+1.09+ site, Cu+1.09+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.36 Å. In the fifth Cu+1.09+ site, Cu+1.09+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.25 Å) and one longer (2.30 Å) Cu–S bond lengths. In the sixth Cu+1.09+ site, Cu+1.09+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.31 Å. In the seventh Cu+1.09+ site, Cu+1.09+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.32 Å. There are three inequivalent Sb+3.50+ sites. In the first Sb+3.50+ site, Sb+3.50+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.45 Å) and one longer (2.52 Å) Sb–S bond lengths. In the second Sb+3.50+ site, Sb+3.50+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.45 Å) and two longer (2.49 Å) Sb–S bond lengths. In the third Sb+3.50+ site, Sb+3.50+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.48 Å) and two longer (2.51 Å) Sb–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Cu+1.09+ and one Sb+3.50+ atom. In the second S2- site, S2- is bonded to six Cu+1.09+ atoms to form corner-sharing SCu6 octahedra. In the third S2- site, S2- is bonded to three Cu+1.09+ and one Sb+3.50+ atom to form distorted SCu3Sb tetrahedra that share a cornercorner with one SCu6 octahedra and corners with four SCu3Sb tetrahedra. The corner-sharing octahedral tilt angles are 46°. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Cu+1.09+ and one Sb+3.50+ atom. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Cu+1.09+ and one Sb+3.50+ atom. In the sixth S2- site, S2- is bonded to three Cu+1.09+ and one Sb+3.50+ atom to form SCu3Sb tetrahedra that share a cornercorner with one SCu6 octahedra and corners with three SCu3Sb tetrahedra. The corner-sharing octahedral tilt angles are 53°. In the seventh S2- site, S2- is bonded to three Cu+1.09+ and one Sb+3.50+ atom to form distorted SCu3Sb tetrahedra that share a cornercorner with one SCu6 octahedra and corners with four SCu3Sb tetrahedra. The corner-sharing octahedral tilt angles are 38°. In the eighth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Cu+1.09+ and one Sb+3.50+ atom.