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Title: Materials Data on Cs4Fe(MoO4)3 by Materials Project

Abstract

Cs4Fe(MoO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.01–3.71 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 3.04–3.38 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 3.11–3.35 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.38 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one FeO5 trigonal bipyramid. There is three shorter (1.79 Å) and one longer (1.83 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one FeO5 trigonal bipyramid.more » There is three shorter (1.79 Å) and one longer (1.83 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent FeO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.18 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to three equivalent Cs1+, one Mo6+, and one Fe2+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe2+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Mo6+, and one Fe2+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Mo6+, and one Fe2+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Mo6+, and one Fe2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1226269
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; Cs4Fe(MoO4)3; Cs-Fe-Mo-O
OSTI Identifier:
1741114
DOI:
https://doi.org/10.17188/1741114

Citation Formats

The Materials Project. Materials Data on Cs4Fe(MoO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1741114.
The Materials Project. Materials Data on Cs4Fe(MoO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1741114
The Materials Project. 2020. "Materials Data on Cs4Fe(MoO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1741114. https://www.osti.gov/servlets/purl/1741114. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1741114,
title = {Materials Data on Cs4Fe(MoO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs4Fe(MoO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.01–3.71 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 3.04–3.38 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 3.11–3.35 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.38 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one FeO5 trigonal bipyramid. There is three shorter (1.79 Å) and one longer (1.83 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one FeO5 trigonal bipyramid. There is three shorter (1.79 Å) and one longer (1.83 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent FeO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.18 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to three equivalent Cs1+, one Mo6+, and one Fe2+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe2+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Mo6+, and one Fe2+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Mo6+, and one Fe2+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Mo6+, and one Fe2+ atom.},
doi = {10.17188/1741114},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}