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Title: Materials Data on CsMg(BrO2)3 by Materials Project

Abstract

CsMg(O2Br)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (3.00 Å) and two longer (3.45 Å) Cs–O bond lengths. Mg2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.96 Å) and two longer (2.07 Å) Mg–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Mg2+, and one Br3+ atom. The O–Br bond length is 1.95 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Mg2+, and one Br3+ atom. The O–Br bond length is 1.76 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Br3+ atom. The O–Br bond length is 1.70 Å. There are two inequivalent Br3+ sites. In the first Br3+ site, Br3+ is bonded in a linear geometry to two equivalent O2- atoms. In the second Br3+ site, Br3+ is bonded in a water-like geometry to two O2- atoms.

Authors:
Publication Date:
Other Number(s):
mp-1191129
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; CsMg(BrO2)3; Br-Cs-Mg-O
OSTI Identifier:
1652578
DOI:
https://doi.org/10.17188/1652578

Citation Formats

The Materials Project. Materials Data on CsMg(BrO2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652578.
The Materials Project. Materials Data on CsMg(BrO2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1652578
The Materials Project. 2020. "Materials Data on CsMg(BrO2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1652578. https://www.osti.gov/servlets/purl/1652578. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1652578,
title = {Materials Data on CsMg(BrO2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsMg(O2Br)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (3.00 Å) and two longer (3.45 Å) Cs–O bond lengths. Mg2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.96 Å) and two longer (2.07 Å) Mg–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Mg2+, and one Br3+ atom. The O–Br bond length is 1.95 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Mg2+, and one Br3+ atom. The O–Br bond length is 1.76 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Br3+ atom. The O–Br bond length is 1.70 Å. There are two inequivalent Br3+ sites. In the first Br3+ site, Br3+ is bonded in a linear geometry to two equivalent O2- atoms. In the second Br3+ site, Br3+ is bonded in a water-like geometry to two O2- atoms.},
doi = {10.17188/1652578},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}