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Title: Materials Data on Mg3B7BrO13 by Materials Project

Abstract

Mg3B7O13Br crystallizes in the cubic F-43c space group. The structure is three-dimensional. Mg2+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent Br1- atoms. All Mg–O bond lengths are 2.06 Å. Both Mg–Br bond lengths are 3.05 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four equivalent O2- atoms to form corner-sharing BO4 tetrahedra. All B–O bond lengths are 1.48 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.44 Å) and one longer (1.70 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four equivalent B3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two B3+ atoms. Br1- is bonded to six equivalent Mg2+ atoms to form corner-sharing BrMg6 octahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:
Publication Date:
Other Number(s):
mp-1210659
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; Mg3B7BrO13; B-Br-Mg-O
OSTI Identifier:
1716971
DOI:
https://doi.org/10.17188/1716971

Citation Formats

The Materials Project. Materials Data on Mg3B7BrO13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1716971.
The Materials Project. Materials Data on Mg3B7BrO13 by Materials Project. United States. doi:https://doi.org/10.17188/1716971
The Materials Project. 2020. "Materials Data on Mg3B7BrO13 by Materials Project". United States. doi:https://doi.org/10.17188/1716971. https://www.osti.gov/servlets/purl/1716971. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1716971,
title = {Materials Data on Mg3B7BrO13 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg3B7O13Br crystallizes in the cubic F-43c space group. The structure is three-dimensional. Mg2+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent Br1- atoms. All Mg–O bond lengths are 2.06 Å. Both Mg–Br bond lengths are 3.05 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four equivalent O2- atoms to form corner-sharing BO4 tetrahedra. All B–O bond lengths are 1.48 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.44 Å) and one longer (1.70 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four equivalent B3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two B3+ atoms. Br1- is bonded to six equivalent Mg2+ atoms to form corner-sharing BrMg6 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1716971},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}