Materials Data on CsMo6Se7 by Materials Project

Abstract

CsMo6Se7 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.69–3.90 Å. There are two inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.70 Å. In the second Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.60–2.71 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four Mo+2.17+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Cs1+ and four Mo+2.17+ atoms. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to one Cs1+ and three equivalent Mo+2.17+ atoms.