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Title: Materials Data on CsMgBO3 by Materials Project

Abstract

CsMgBO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.66 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 3.05–3.26 Å. In the third Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.26 Å. In the fourth 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 3.16–3.66 Å. There are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form corner-sharing MgO4 tetrahedra. There is one shorter (1.91 Å) and three longer (2.00 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form corner-sharing MgO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.94–2.03 Å. In the third Mg2+more » site, Mg2+ is bonded to four O2- atoms to form corner-sharing MgO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.91–2.00 Å. In the fourth Mg2+ site, Mg2+ is bonded to four O2- atoms to form corner-sharing MgO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.94–2.02 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Cs1+, one Mg2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Cs1+, one Mg2+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Cs1+, one Mg2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Cs1+, one Mg2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Cs1+, one Mg2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Cs1+, one Mg2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cs1+, two Mg2+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+, one Mg2+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+, one Mg2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cs1+, two Mg2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Cs1+, two equivalent Mg2+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Cs1+, two equivalent Mg2+, and one B3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1019721
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; CsMgBO3; B-Cs-Mg-O
OSTI Identifier:
1350775
DOI:
https://doi.org/10.17188/1350775

Citation Formats

The Materials Project. Materials Data on CsMgBO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1350775.
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The Materials Project. Materials Data on CsMgBO3 by Materials Project. United States. doi:https://doi.org/10.17188/1350775
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The Materials Project. 2020. "Materials Data on CsMgBO3 by Materials Project". United States. doi:https://doi.org/10.17188/1350775. https://www.osti.gov/servlets/purl/1350775. Pub date:Wed Apr 29 00:00:00 EDT 2020
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@article{osti_1350775,
title = {Materials Data on CsMgBO3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsMgBO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.66 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 3.05–3.26 Å. In the third Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.26 Å. In the fourth 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 3.16–3.66 Å. There are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form corner-sharing MgO4 tetrahedra. There is one shorter (1.91 Å) and three longer (2.00 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form corner-sharing MgO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.94–2.03 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form corner-sharing MgO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.91–2.00 Å. In the fourth Mg2+ site, Mg2+ is bonded to four O2- atoms to form corner-sharing MgO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.94–2.02 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Cs1+, one Mg2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Cs1+, one Mg2+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Cs1+, one Mg2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Cs1+, one Mg2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Cs1+, one Mg2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Cs1+, one Mg2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cs1+, two Mg2+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+, one Mg2+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+, one Mg2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cs1+, two Mg2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Cs1+, two equivalent Mg2+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Cs1+, two equivalent Mg2+, and one B3+ atom.},
doi = {10.17188/1350775},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1350775
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