Materials Data on Cs2Mo15S19 by Materials Project

Abstract

Cs2Mo15S19 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.31–3.80 Å. There are three inequivalent Mo+2.40+ sites. In the first Mo+2.40+ site, Mo+2.40+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.65 Å. In the second Mo+2.40+ site, Mo+2.40+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.47 Å. In the third Mo+2.40+ site, Mo+2.40+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.40 Å) and two longer (2.48 Å) Mo–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four Mo+2.40+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Cs1+ and four Mo+2.40+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and four Mo+2.40+ atoms. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to one Cs1+ and three equivalent Mo+2.40+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three equivalent Mo+2.40+ atoms.