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Title: Materials Data on Rb4(Mo7Se8)3 by Materials Project

Abstract

Rb4(Mo7Se8)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.62–3.92 Å. In the second Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.64–3.99 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.63–3.92 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.63–3.92 Å. There are seven inequivalent Mo+2.10+ sites. In the first Mo+2.10+ site, Mo+2.10+ 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+2.10+ site, Mo+2.10+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Semore » bond distances ranging from 2.54–2.70 Å. In the third Mo+2.10+ site, Mo+2.10+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.59–2.72 Å. In the fourth Mo+2.10+ site, Mo+2.10+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.64–2.72 Å. In the fifth Mo+2.10+ site, Mo+2.10+ 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. In the sixth Mo+2.10+ site, Mo+2.10+ 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 seventh Mo+2.10+ site, Mo+2.10+ 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 ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to three Rb1+ and four Mo+2.10+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to one Rb1+ and three equivalent Mo+2.10+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Rb1+ and four Mo+2.10+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Rb1+ and four Mo+2.10+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Rb1+ and four Mo+2.10+ atoms. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four Mo+2.10+ atoms. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to two Rb1+ and four Mo+2.10+ atoms. In the eighth Se2- site, Se2- is bonded in a 6-coordinate geometry to two Rb1+ and four Mo+2.10+ atoms. In the ninth Se2- site, Se2- is bonded in a 7-coordinate geometry to one Rb1+ and three equivalent Mo+2.10+ atoms. In the tenth Se2- site, Se2- is bonded in a 7-coordinate geometry to one Rb1+ and three equivalent Mo+2.10+ atoms.« less

Publication Date:
Other Number(s):
mp-580799
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; Rb4(Mo7Se8)3; Mo-Rb-Se
OSTI Identifier:
1276797
DOI:
https://doi.org/10.17188/1276797

Citation Formats

The Materials Project. Materials Data on Rb4(Mo7Se8)3 by Materials Project. United States: N. p., 2016. Web. doi:10.17188/1276797.
The Materials Project. Materials Data on Rb4(Mo7Se8)3 by Materials Project. United States. doi:https://doi.org/10.17188/1276797
The Materials Project. 2016. "Materials Data on Rb4(Mo7Se8)3 by Materials Project". United States. doi:https://doi.org/10.17188/1276797. https://www.osti.gov/servlets/purl/1276797. Pub date:Sat Jul 30 00:00:00 EDT 2016
@article{osti_1276797,
title = {Materials Data on Rb4(Mo7Se8)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb4(Mo7Se8)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.62–3.92 Å. In the second Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.64–3.99 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.63–3.92 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.63–3.92 Å. There are seven inequivalent Mo+2.10+ sites. In the first Mo+2.10+ site, Mo+2.10+ 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+2.10+ site, Mo+2.10+ 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 2.54–2.70 Å. In the third Mo+2.10+ site, Mo+2.10+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.59–2.72 Å. In the fourth Mo+2.10+ site, Mo+2.10+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.64–2.72 Å. In the fifth Mo+2.10+ site, Mo+2.10+ 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. In the sixth Mo+2.10+ site, Mo+2.10+ 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 seventh Mo+2.10+ site, Mo+2.10+ 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 ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to three Rb1+ and four Mo+2.10+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to one Rb1+ and three equivalent Mo+2.10+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Rb1+ and four Mo+2.10+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Rb1+ and four Mo+2.10+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Rb1+ and four Mo+2.10+ atoms. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four Mo+2.10+ atoms. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to two Rb1+ and four Mo+2.10+ atoms. In the eighth Se2- site, Se2- is bonded in a 6-coordinate geometry to two Rb1+ and four Mo+2.10+ atoms. In the ninth Se2- site, Se2- is bonded in a 7-coordinate geometry to one Rb1+ and three equivalent Mo+2.10+ atoms. In the tenth Se2- site, Se2- is bonded in a 7-coordinate geometry to one Rb1+ and three equivalent Mo+2.10+ atoms.},
doi = {10.17188/1276797},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2016},
month = {7}
}