DOI: 10.17188/1284050
title: Materials Data on Cu11S20 by Materials Project

description: CuS2CuS4Cu9S10(S)4 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Cu9S10 sheets oriented in the (0, 0, 1) direction; three CuS2 sheets oriented in the (0, 0, 1) direction; three CuS4 sheets oriented in the (0, 0, 1) direction; and six S sheets oriented in the (0, 0, 1) direction. In each Cu9S10 sheet, there are nine inequivalent Cu+2.18+ sites. In the first Cu+2.18+ site, Cu+2.18+ is bonded to four S+1.20- atoms to form corner-sharing CuS4 tetrahedra. There are one shorter (2.12 Å) and three longer (2.29 Å) Cu–S bond lengths. In the second Cu+2.18+ site, Cu+2.18+ is bonded to four S+1.20- atoms to form corner-sharing CuS4 tetrahedra. There are three shorter (2.24 Å) and one longer (2.28 Å) Cu–S bond lengths. In the third Cu+2.18+ site, Cu+2.18+ is bonded to four S+1.20- atoms to form corner-sharing CuS4 tetrahedra. There are three shorter (2.23 Å) and one longer (2.27 Å) Cu–S bond lengths. In the fourth Cu+2.18+ site, Cu+2.18+ is bonded to four S+1.20- atoms to form corner-sharing CuS4 tetrahedra. There are three shorter (2.22 Å) and one longer (2.23 Å) Cu–S bond lengths. In the fifth Cu+2.18+ site, Cu+2.18+ is bonded to four S+1.20- atoms to form corner-sharing CuS4 tetrahedra. There are three shorter (2.22 Å) and one longer (2.23 Å) Cu–S bond lengths. In the sixth Cu+2.18+ site, Cu+2.18+ is bonded to four S+1.20- atoms to form corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.23 Å. In the seventh Cu+2.18+ site, Cu+2.18+ is bonded to four S+1.20- atoms to form corner-sharing CuS4 tetrahedra. There are one shorter (2.23 Å) and three longer (2.24 Å) Cu–S bond lengths. In the eighth Cu+2.18+ site, Cu+2.18+ is bonded to four S+1.20- atoms to form corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.25 Å. In the ninth Cu+2.18+ site, Cu+2.18+ is bonded to four S+1.20- atoms to form corner-sharing CuS4 tetrahedra. There are one shorter (2.24 Å) and three longer (2.33 Å) Cu–S bond lengths. There are ten inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Cu+2.18+ atoms. In the second S+1.20- site, S+1.20- is bonded in a single-bond geometry to one Cu+2.18+ atom. In the third S+1.20- site, S+1.20- is bonded to four Cu+2.18+ atoms to form corner-sharing SCu4 tetrahedra. In the fourth S+1.20- site, S+1.20- is bonded to four Cu+2.18+ atoms to form corner-sharing SCu4 tetrahedra. In the fifth S+1.20- site, S+1.20- is bonded to four Cu+2.18+ atoms to form corner-sharing SCu4 tetrahedra. In the sixth S+1.20- site, S+1.20- is bonded to four Cu+2.18+ atoms to form corner-sharing SCu4 tetrahedra. In the seventh S+1.20- site, S+1.20- is bonded to four Cu+2.18+ atoms to form corner-sharing SCu4 tetrahedra. In the eighth S+1.20- site, S+1.20- is bonded to four Cu+2.18+ atoms to form corner-sharing SCu4 tetrahedra. In the ninth S+1.20- site, S+1.20- is bonded to four Cu+2.18+ atoms to form corner-sharing SCu4 tetrahedra. In the tenth S+1.20- site, S+1.20- is bonded to four Cu+2.18+ atoms to form corner-sharing SCu4 tetrahedra. In each CuS2 sheet, Cu+2.18+ is bonded to four S+1.20- atoms to form corner-sharing CuS4 tetrahedra. There are one shorter (2.15 Å) and three longer (2.24 Å) Cu–S bond lengths. There are two inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded in a single-bond geometry to one Cu+2.18+ atom. In the second S+1.20- site, S+1.20- is bonded in a trigonal non-coplanar geometry to three equivalent Cu+2.18+ atoms. In each CuS4 sheet, Cu+2.18+ is bonded to four S+1.20- atoms to form CuS4 tetrahedra that share corners with three equivalent SS6 octahedra and corners with six equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are three shorter (2.23 Å) and one longer (3.07 Å) Cu–S bond lengths. There are four inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded in a 3-coordinate geometry to three equivalent S+1.20- atoms. All S–S bond lengths are 2.49 Å. In the second S+1.20- site, S+1.20- is bonded to six S+1.20- atoms to form SS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with six equivalent SS6 octahedra. All S–S bond lengths are 2.53 Å. In the third S+1.20- site, S+1.20- is bonded in a trigonal non-coplanar geometry to three equivalent Cu+2.18+ atoms. In the fourth S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to one Cu+2.18+ and three equivalent S+1.20- atoms. In each S sheet, there are two inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded in a trigonal non-coplanar geometry to three equivalent S+1.20- atoms. All S–S bond lengths are 2.26 Å. In the second S+1.20- site, S+1.20- is bonded in a trigonal non-coplanar geometry to three equivalent S+1.20- atoms.