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Title: Materials Data on CoH12(BrO6)2 by Materials Project

Abstract

CoH12(O6Br)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Co2+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Co–O bond lengths are 2.13 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Br5+ atom. The O–Br bond length is 1.69 Å. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. Br5+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms.

Publication Date:
Other Number(s):
mp-744192
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CoH12(BrO6)2; Br-Co-H-O
OSTI Identifier:
1288198
DOI:
https://doi.org/10.17188/1288198

Citation Formats

The Materials Project. Materials Data on CoH12(BrO6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288198.
The Materials Project. Materials Data on CoH12(BrO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1288198
The Materials Project. 2020. "Materials Data on CoH12(BrO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1288198. https://www.osti.gov/servlets/purl/1288198. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1288198,
title = {Materials Data on CoH12(BrO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CoH12(O6Br)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Co2+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Co–O bond lengths are 2.13 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Br5+ atom. The O–Br bond length is 1.69 Å. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. Br5+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms.},
doi = {10.17188/1288198},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}