Materials Data on Cs3Mo15Se17 by Materials Project

Cs3Mo15Se17 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.70–3.93 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.71–3.97 Å. There are three inequivalent Mo+2.07+ sites. In the first Mo+2.07+ site, Mo+2.07+ 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 2.55–2.71 Å. In the second Mo+2.07+ site, Mo+2.07+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.63–2.72 Å. In the third Mo+2.07+ site, Mo+2.07+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.59–2.71 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two Cs1+ and four Mo+2.07+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Cs1+ and four Mo+2.07+ atoms. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to three Cs1+ and four Mo+2.07+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to one Cs1+ and three equivalent Mo+2.07+ atoms.