DOI: 10.17188/1282843
title: Materials Data on Cu3(Mo3S4)4 by Materials Project

description: Cu3(Mo3S4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mo+2.42+ sites. In the first Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.51 Å. In the second Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with three CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.49 Å. In the third Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one CuS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.51 Å. In the fourth Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.48 Å. In the fifth Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.49 Å. In the sixth Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one CuS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.56 Å. In the seventh Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent CuS4 trigonal pyramids, edges with five MoS5 square pyramids, and an edgeedge with one CuS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.41–2.52 Å. In the eighth Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.49 Å. In the ninth Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.47 Å. In the tenth Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent CuS4 trigonal pyramids, edges with five MoS5 square pyramids, and an edgeedge with one CuS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.42–2.52 Å. In the eleventh Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.52 Å. In the twelfth Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with three CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.48 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with twelve MoS5 square pyramids and an edgeedge with one MoS5 square pyramid. There are a spread of Cu–S bond distances ranging from 2.31–2.48 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with twelve MoS5 square pyramids and an edgeedge with one MoS5 square pyramid. There are a spread of Cu–S bond distances ranging from 2.28–2.49 Å. In the third Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.28–2.64 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.42+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a distorted pentagonal planar geometry to four Mo+2.42+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.42+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.42+ and one Cu1+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to three Mo+2.42+ and one Cu1+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.42+ atoms. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to three Mo+2.42+ and one Cu1+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.42+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.42+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.42+ and two Cu1+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.42+ atoms. In the twelfth S2- site, S2- is bonded in a 1-coordinate geometry to three Mo+2.42+ and one Cu1+ atom. In the thirteenth S2- site, S2- is bonded in a distorted pentagonal planar geometry to four Mo+2.42+ and one Cu1+ atom. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.42+ atoms. In the fifteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.42+ and one Cu1+ atom. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.42+ and one Cu1+ atom.