DOI: 10.17188/1706926
title: Materials Data on Rb8Mo33S37 by Materials Project

description: Rb8Mo33S37 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are nine 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 3.23–3.92 Å. In the second 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 3.23–3.92 Å. In the third 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 3.23–3.92 Å. In the fourth 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 3.23–3.92 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Rb–S bond distances ranging from 3.53–3.77 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Rb–S bond distances ranging from 3.53–3.77 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Rb–S bond distances ranging from 3.57–3.79 Å. In the eighth 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 3.49–3.60 Å. In the ninth 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 3.49–3.60 Å. There are twelve inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ 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 2.41–2.65 Å. In the second Mo2+ site, Mo2+ 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 2.41–2.65 Å. In the third Mo2+ site, Mo2+ 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 2.41–2.65 Å. In the fourth Mo2+ site, Mo2+ 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 2.41–2.65 Å. In the fifth Mo2+ site, Mo2+ 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 2.41–2.65 Å. In the sixth Mo2+ site, Mo2+ 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 2.41–2.65 Å. In the seventh Mo2+ site, Mo2+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.43–2.48 Å. In the eighth Mo2+ site, Mo2+ 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 ninth Mo2+ site, Mo2+ 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 tenth Mo2+ site, Mo2+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.48–2.60 Å. In the eleventh Mo2+ site, Mo2+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.50–2.60 Å. In the twelfth Mo2+ site, Mo2+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.49–2.60 Å. There are thirteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two Rb1+ and four Mo2+ atoms. The S–Mo bond length is 2.65 Å. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two Rb1+ and four Mo2+ atoms. There are two shorter (2.48 Å) and one longer (2.65 Å) S–Mo bond lengths. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two Rb1+ and four Mo2+ atoms. Both S–Mo bond lengths are 2.48 Å. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to two Rb1+ and four Mo2+ atoms. Both S–Mo bond lengths are 2.48 Å. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two Rb1+ and four Mo2+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to two Rb1+ and four Mo2+ atoms. In the seventh S2- site, S2- is bonded in a 7-coordinate geometry to three Rb1+ and four Mo2+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four Mo2+ atoms. In the ninth S2- site, S2- is bonded in a 7-coordinate geometry to one Rb1+ and three Mo2+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+ and three equivalent Mo2+ atoms. In the eleventh S2- site, S2- is bonded in a 6-coordinate geometry to two Rb1+ and four Mo2+ atoms. Both S–Rb bond lengths are 3.56 Å. There are two shorter (2.48 Å) and two longer (2.65 Å) S–Mo bond lengths. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to one Rb1+ and four Mo2+ atoms. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to one Rb1+ and four Mo2+ atoms. The S–Mo bond length is 2.49 Å.