Materials Data on Cu18S11 by Materials Project

Abstract

Cu18S11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Cu+1.22+ sites. In the first Cu+1.22+ site, Cu+1.22+ is bonded to four S2- atoms to form corner-sharing CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.24–2.70 Å. In the second Cu+1.22+ site, Cu+1.22+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.20–2.64 Å. In the third Cu+1.22+ site, Cu+1.22+ is bonded in a 2-coordinate geometry to two equivalent S2- atoms. There are one shorter (2.29 Å) and one longer (2.30 Å) Cu–S bond lengths. In the fourth Cu+1.22+ site, Cu+1.22+ is bonded to four S2- atoms to form distorted corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.57 Å. In the fifth Cu+1.22+ site, Cu+1.22+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.20–2.92 Å. In the sixth Cu+1.22+ site, Cu+1.22+ is bonded in a 1-coordinate geometry to three equivalent S2- atoms. There are a spread of Cu–S bond distances ranging from 2.32–2.66 Å. In the seventh Cu+1.22+ site, Cu+1.22+ is bonded to four S2- atoms to form distorted corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.48 Å. In the eighth Cu+1.22+ site, Cu+1.22+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.33 Å. In the ninth Cu+1.22+ site, Cu+1.22+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.35–2.45 Å. In the tenth Cu+1.22+ site, Cu+1.22+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.35–2.38 Å. In the eleventh Cu+1.22+ site, Cu+1.22+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.21–2.44 Å. In the twelfth Cu+1.22+ site, Cu+1.22+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.44 Å. In the thirteenth Cu+1.22+ site, Cu+1.22+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.39 Å. In the fourteenth Cu+1.22+ site, Cu+1.22+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.41–2.54 Å. In the fifteenth Cu+1.22+ site, Cu+1.22+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.34–2.40 Å. In the sixteenth Cu+1.22+ site, Cu+1.22+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.55 Å. In the seventeenth Cu+1.22+ site, Cu+1.22+ is bonded in a 12-coordinate geometry to three equivalent S2- atoms. There are a spread of Cu–S bond distances ranging from 2.57–2.62 Å. In the eighteenth Cu+1.22+ site, Cu+1.22+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. There are two shorter (2.23 Å) and one longer (2.24 Å) Cu–S bond lengths. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to eight Cu+1.22+ atoms. In the second S2- site, S2- is bonded to four Cu+1.22+ atoms to form corner-sharing SCu4 trigonal pyramids. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Cu+1.22+ atoms. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to seven Cu+1.22+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Cu+1.22+ atoms. In the sixth S2- site, S2- is bonded to four Cu+1.22+ atoms to form distorted corner-sharing SCu4 tetrahedra. In the seventh S2- site, S2- is bonded in a 7-coordinate geometry to seven Cu+1.22+ atoms. In the eighth S2- site, S2- is bonded to four Cu+1.22+ atoms to form corner-sharing SCu4 tetrahedra. In the ninth S2- site, S2- is bonded in a body-centered cubic geometry to eight Cu+1.22+ atoms. In the tenth S2- site, S2- is bonded in a 7-coordinate geometry to seven Cu+1.22+ atoms. In the eleventh S2- site, S2- is bonded in a body-centered cubic geometry to eight Cu+1.22+ atoms.