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Title: Materials Data on Cs7Mo8AsO30 by Materials Project

Abstract

Cs7Mo8AsO30 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.20 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.14 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.48 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.22 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.51 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.32–3.53 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ ismore » bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.42 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.44 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.43 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.39 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.73 Å) and two longer (1.74 Å) As–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, two Mo6+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, two Mo6+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cs1+ and two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+ and two Mo6+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Cs1+ and four Mo6+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cs1+ and two Mo6+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to two Cs1+ and two Mo6+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Mo6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1204347
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Cs7Mo8AsO30; As-Cs-Mo-O
OSTI Identifier:
1683861
DOI:
https://doi.org/10.17188/1683861

Citation Formats

The Materials Project. Materials Data on Cs7Mo8AsO30 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1683861.
The Materials Project. Materials Data on Cs7Mo8AsO30 by Materials Project. United States. doi:https://doi.org/10.17188/1683861
The Materials Project. 2019. "Materials Data on Cs7Mo8AsO30 by Materials Project". United States. doi:https://doi.org/10.17188/1683861. https://www.osti.gov/servlets/purl/1683861. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1683861,
title = {Materials Data on Cs7Mo8AsO30 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs7Mo8AsO30 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.20 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.14 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.48 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.22 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.51 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.32–3.53 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.42 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.44 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.43 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.39 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.73 Å) and two longer (1.74 Å) As–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, two Mo6+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, two Mo6+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cs1+ and two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+ and two Mo6+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Cs1+ and four Mo6+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cs1+ and two Mo6+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to two Cs1+ and two Mo6+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Mo6+ atom.},
doi = {10.17188/1683861},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}