Materials Data on KMo6S7 by Materials Project

Abstract

KMo6S7 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.05–3.40 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.13–3.81 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.09–3.78 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.19–3.62 Å. There are twenty-four inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.38–2.79 Å. In the second Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form distorted MoS5 trigonal bipyramids that share a cornercorner with one MoS4 trigonal pyramid and edges with two MoS5 trigonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.25–2.55 Å. In the third Mo+2.17+ site, Mo+2.17+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Mo–S bond distances ranging from 2.24–2.45 Å. In the fourth Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.39–2.55 Å. In the fifth Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.36–2.61 Å. In the sixth Mo+2.17+ site, Mo+2.17+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.42–2.59 Å. In the seventh Mo+2.17+ site, Mo+2.17+ is bonded to four S2- atoms to form corner-sharing MoS4 trigonal pyramids. There are a spread of Mo–S bond distances ranging from 2.28–2.53 Å. In the eighth Mo+2.17+ site, Mo+2.17+ is bonded to four S2- atoms to form edge-sharing MoS4 trigonal pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.50 Å. In the ninth Mo+2.17+ site, Mo+2.17+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.43–2.68 Å. In the tenth Mo+2.17+ site, Mo+2.17+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.40–2.52 Å. In the eleventh Mo+2.17+ site, Mo+2.17+ is bonded to four S2- atoms to form distorted edge-sharing MoS4 tetrahedra. There are a spread of Mo–S bond distances ranging from 2.31–2.42 Å. In the twelfth Mo+2.17+ site, Mo+2.17+ is bonded in a 5-coordinate geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.37–2.99 Å. In the thirteenth Mo+2.17+ site, Mo+2.17+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.34–2.62 Å. In the fourteenth Mo+2.17+ site, Mo+2.17+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Mo–S bond distances ranging from 2.34–2.70 Å. In the fifteenth Mo+2.17+ site, Mo+2.17+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Mo–S bond distances ranging from 2.39–2.56 Å. In the sixteenth Mo+2.17+ site, Mo+2.17+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.39–2.93 Å. In the seventeenth Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.38–2.44 Å. In the eighteenth Mo+2.17+ site, Mo+2.17+ is bonded to four S2- atoms to form corner-sharing MoS4 trigonal pyramids. There are a spread of Mo–S bond distances ranging from 2.31–2.44 Å. In the nineteenth Mo+2.17+ site, Mo+2.17+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.35–2.55 Å. In the twentieth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form distorted MoS5 trigonal bipyramids that share a cornercorner with one MoS4 trigonal pyramid and edges with two MoS5 trigonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.38–2.63 Å. In the twenty-first Mo+2.17+ site, Mo+2.17+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.37–2.45 Å. In the twenty-second Mo+2.17+ site, Mo+2.17+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Mo–S bond distances ranging from 2.26–2.42 Å. In the twenty-third Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form distorted MoS5 trigonal bipyramids that share a cornercorner with one MoS4 trigonal pyramid and edges with two MoS5 trigonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.31–2.55 Å. In the twenty-fourth Mo+2.17+ site, Mo+2.17+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.40–2.66 Å. There are twenty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one K1+ and two Mo+2.17+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three Mo+2.17+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to two K1+ and four Mo+2.17+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.17+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three Mo+2.17+ atoms. In the seventh S2- site, S2- is bonded in a 7-coordinate geometry to one K1+ and six Mo+2.17+ atoms. In the eighth S2- site, S2- is bonded in a 7-coordinate geometry to one K1+ and six Mo+2.17+ atoms. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to one K1+ and three Mo+2.17+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.17+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and four Mo+2.17+ atoms. In the twelfth S2- site, S2- is bonded in a 2-coordinate geometry to one K1+ and two Mo+2.17+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and three Mo+2.17+ atoms. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three Mo+2.17+ atoms. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three Mo+2.17+ atoms. In the sixteenth S2- site, S2- is bonded in a 3-coordinate geometry to one K1+ and two Mo+2.17+ atoms. In the seventeenth S2- site, S2- is bonded in a 3-coordinate geometry to one K1+ and two Mo+2.17+ atoms. In the eighteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+2.17+ atoms. In the nineteenth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.17+ atoms. In the twentieth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+2.17+ atoms. In the twenty-first S2- site, S2- is bonded in a 7-coordinate geometry to one K1+ and six Mo+2.17+ atoms. In the twenty-second S2- site, S2- is bonded in a 6-coordinate geometry to one K1+ and five Mo+2.17+ atoms. In the twenty-third S2- site, S2- is bonded in a 3-coordinate geometry to one K1+ and two Mo+2.17+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 6-coordinate geometry to two K1+ and four Mo+2.17+ atoms. In the twenty-fifth S2- site, S2- is bonded in a 6-coordinate geometry to two K1+ and four Mo+2.17+ atoms. In the twenty-sixth S2- site, S2- is bonded in a 3-coordinate geometry to one K1+ and three Mo+2.17+ atoms. In the twenty-seventh S2- site, S2- is bonded in a 3-coordinate geometry to one K1+ and two Mo+2.17+ atoms. In the twenty-eighth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.17+ atoms.