Materials Data on K5(Mo6S7)4 by Materials Project

Abstract

K5(Mo6S7)4 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four S2- atoms to form distorted KS4 tetrahedra that share corners with three equivalent MoS5 square pyramids. There are one shorter (2.95 Å) and three longer (3.05 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (3.35 Å) and three longer (3.64 Å) K–S bond lengths. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All K–S bond lengths are 3.46 Å. There are four inequivalent Mo+2.12+ sites. In the first Mo+2.12+ site, Mo+2.12+ is bonded to five S2- atoms to form MoS5 square pyramids that share a cornercorner with one KS4 tetrahedra, corners with four equivalent MoS5 trigonal bipyramids, edges with two equivalent MoS5 square pyramids, and edges with two equivalent MoS5 trigonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.52 Å. In the second Mo+2.12+ site, Mo+2.12+ is bonded in a 5-coordinate geometry to one Mo+2.12+ and four S2- atoms. The Mo–Mo bond length is 2.21 Å. There are a spread of Mo–S bond distances ranging from 2.38–2.62 Å. In the third Mo+2.12+ site, Mo+2.12+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 trigonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.36–2.54 Å. In the fourth Mo+2.12+ site, Mo+2.12+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.39–2.49 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.12+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Mo+2.12+ atoms. In the third S2- site, S2- is bonded in a trigonal pyramidal geometry to one K1+ and three equivalent Mo+2.12+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.12+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.12+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three Mo+2.12+ atoms.