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Title: Materials Data on Rb4Mo21S25 by Materials Project

Abstract

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)more » 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.« less

Publication Date:
Other Number(s):
mp-579861
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Rb4Mo21S25; Mo-Rb-S
OSTI Identifier:
1276740
DOI:
https://doi.org/10.17188/1276740

Citation Formats

The Materials Project. Materials Data on Rb4Mo21S25 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1276740.
The Materials Project. Materials Data on Rb4Mo21S25 by Materials Project. United States. doi:https://doi.org/10.17188/1276740
The Materials Project. 2014. "Materials Data on Rb4Mo21S25 by Materials Project". United States. doi:https://doi.org/10.17188/1276740. https://www.osti.gov/servlets/purl/1276740. Pub date:Sat Feb 15 00:00:00 EST 2014
@article{osti_1276740,
title = {Materials Data on Rb4Mo21S25 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1276740},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}