DOI: 10.17188/1282643
title: Materials Data on Cu11S16 by Materials Project

description: Cu11S16 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven inequivalent Cu+2.18+ sites. In the first Cu+2.18+ site, Cu+2.18+ is bonded in a see-saw-like geometry to four S+1.50- atoms. There are a spread of Cu–S bond distances ranging from 2.21–2.39 Å. In the second Cu+2.18+ site, Cu+2.18+ is bonded to four S+1.50- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.23–2.57 Å. In the third Cu+2.18+ site, Cu+2.18+ is bonded to four S+1.50- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.22–2.31 Å. In the fourth Cu+2.18+ site, Cu+2.18+ is bonded to four S+1.50- atoms to form corner-sharing CuS4 trigonal pyramids. There are three shorter (2.25 Å) and one longer (2.29 Å) Cu–S bond lengths. In the fifth Cu+2.18+ site, Cu+2.18+ is bonded in a see-saw-like geometry to four S+1.50- atoms. There are a spread of Cu–S bond distances ranging from 2.22–2.38 Å. In the sixth Cu+2.18+ site, Cu+2.18+ is bonded to four S+1.50- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.22–2.53 Å. In the seventh Cu+2.18+ site, Cu+2.18+ is bonded to four S+1.50- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.23–2.29 Å. In the eighth Cu+2.18+ site, Cu+2.18+ is bonded to four S+1.50- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.23–2.33 Å. In the ninth Cu+2.18+ site, Cu+2.18+ is bonded to four S+1.50- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.19–2.33 Å. In the tenth Cu+2.18+ site, Cu+2.18+ is bonded to four S+1.50- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.21–2.28 Å. In the eleventh Cu+2.18+ site, Cu+2.18+ is bonded to four S+1.50- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.26–2.28 Å. There are sixteen inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to three Cu+2.18+ atoms. In the second S+1.50- site, S+1.50- is bonded in a trigonal non-coplanar geometry to three Cu+2.18+ atoms. In the third S+1.50- site, S+1.50- is bonded in a 1-coordinate geometry to one Cu+2.18+ and two equivalent S+1.50- atoms. Both S–S bond lengths are 2.21 Å. In the fourth S+1.50- site, S+1.50- is bonded to four Cu+2.18+ atoms to form corner-sharing SCu4 tetrahedra. In the fifth S+1.50- site, S+1.50- is bonded in a 4-coordinate geometry to two Cu+2.18+ and two equivalent S+1.50- atoms. In the sixth S+1.50- site, S+1.50- is bonded in a distorted T-shaped geometry to three Cu+2.18+ atoms. In the seventh S+1.50- site, S+1.50- is bonded in a trigonal non-coplanar geometry to three Cu+2.18+ atoms. In the eighth S+1.50- site, S+1.50- is bonded in a trigonal non-coplanar geometry to three Cu+2.18+ atoms. In the ninth S+1.50- site, S+1.50- is bonded in a 1-coordinate geometry to one Cu+2.18+ and two equivalent S+1.50- atoms. Both S–S bond lengths are 2.22 Å. In the tenth S+1.50- site, S+1.50- is bonded to four Cu+2.18+ atoms to form corner-sharing SCu4 tetrahedra. In the eleventh S+1.50- site, S+1.50- is bonded in a 4-coordinate geometry to two Cu+2.18+ and two equivalent S+1.50- atoms. In the twelfth S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to three Cu+2.18+ atoms. In the thirteenth S+1.50- site, S+1.50- is bonded in a trigonal non-coplanar geometry to three Cu+2.18+ atoms. In the fourteenth S+1.50- site, S+1.50- is bonded to four Cu+2.18+ atoms to form corner-sharing SCu4 tetrahedra. In the fifteenth S+1.50- site, S+1.50- is bonded in a water-like geometry to two Cu+2.18+ atoms. In the sixteenth S+1.50- site, S+1.50- is bonded in a trigonal non-coplanar geometry to three Cu+2.18+ atoms.