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Title: Materials Data on Li4H3BrO3 by Materials Project

Abstract

Li4(OH)3Br crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There is two shorter (1.97 Å) and one longer (1.98 Å) Li–O bond length. The Li–Br bond length is 2.75 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- and one Br1- atom. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. The Li–Br bond length is 2.70 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- and one Br1- atom. There is two shorter (1.95 Å) and one longer (1.98 Å) Li–O bond length. The Li–Br bond length is 2.63 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2-more » is bonded in a distorted single-bond geometry to four Li1+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Li1+ and one H1+ atom. Br1- is bonded in a distorted tetrahedral geometry to four Li1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-753690
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; Li4H3BrO3; Br-H-Li-O
OSTI Identifier:
1289099
DOI:
https://doi.org/10.17188/1289099

Citation Formats

The Materials Project. Materials Data on Li4H3BrO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289099.
The Materials Project. Materials Data on Li4H3BrO3 by Materials Project. United States. doi:https://doi.org/10.17188/1289099
The Materials Project. 2020. "Materials Data on Li4H3BrO3 by Materials Project". United States. doi:https://doi.org/10.17188/1289099. https://www.osti.gov/servlets/purl/1289099. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1289099,
title = {Materials Data on Li4H3BrO3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li4(OH)3Br crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There is two shorter (1.97 Å) and one longer (1.98 Å) Li–O bond length. The Li–Br bond length is 2.75 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- and one Br1- atom. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. The Li–Br bond length is 2.70 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- and one Br1- atom. There is two shorter (1.95 Å) and one longer (1.98 Å) Li–O bond length. The Li–Br bond length is 2.63 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Li1+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Li1+ and one H1+ atom. Br1- is bonded in a distorted tetrahedral geometry to four Li1+ atoms.},
doi = {10.17188/1289099},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}