Materials Data on Rb4Mo21S25 by Materials Project

Rb4Mo21S25 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Rb–S bond distances ranging from 3.25–3.89 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.41–3.59 Å. There are four inequivalent Mo+2.19+ sites. In the first Mo+2.19+ site, Mo+2.19+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.64 Å. In the second Mo+2.19+ site, Mo+2.19+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the third Mo+2.19+ site, Mo+2.19+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.46–2.58 Å. In the fourth Mo+2.19+ site, Mo+2.19+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.42 Å) and two longer (2.47 Å) Mo–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four Mo+2.19+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four Mo+2.19+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+ and three equivalent Mo+2.19+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Rb1+ and four Mo+2.19+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+ and four Mo+2.19+ atoms. In the sixth S2- site, S2- is bonded in a 7-coordinate geometry to one Rb1+ and three equivalent Mo+2.19+ atoms.