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Title: Materials Data on LiH2BrO5 by Materials Project

Abstract

LiH2O5Br crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a square co-planar geometry to four O atoms. There are two shorter (1.93 Å) and two longer (2.11 Å) Li–O bond lengths. In the second Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are two shorter (2.02 Å) and two longer (2.10 Å) Li–O bond lengths. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Li, one H, and one Br atom. The O–Br bond length is 2.08 Å. In the second O site, O is bonded in a linear geometry to one Li and one Br atom. The O–Br bond length is 1.66 Å. In the third O site, O is bondedmore » in a distorted trigonal non-coplanar geometry to one Li, one O, and one Br atom. The O–O bond length is 1.45 Å. The O–Br bond length is 2.29 Å. In the fourth O site, O is bonded in a linear geometry to one Li and one Br atom. The O–Br bond length is 1.67 Å. In the fifth O site, O is bonded in a single-bond geometry to one H and one O atom. Br is bonded in a 4-coordinate geometry to four O atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-695992
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; LiH2BrO5; Br-H-Li-O
OSTI Identifier:
1284932
DOI:
10.17188/1284932

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiH2BrO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284932.
Persson, Kristin, & Project, Materials. Materials Data on LiH2BrO5 by Materials Project. United States. doi:10.17188/1284932.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiH2BrO5 by Materials Project". United States. doi:10.17188/1284932. https://www.osti.gov/servlets/purl/1284932. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1284932,
title = {Materials Data on LiH2BrO5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiH2O5Br crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a square co-planar geometry to four O atoms. There are two shorter (1.93 Å) and two longer (2.11 Å) Li–O bond lengths. In the second Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are two shorter (2.02 Å) and two longer (2.10 Å) Li–O bond lengths. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Li, one H, and one Br atom. The O–Br bond length is 2.08 Å. In the second O site, O is bonded in a linear geometry to one Li and one Br atom. The O–Br bond length is 1.66 Å. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one O, and one Br atom. The O–O bond length is 1.45 Å. The O–Br bond length is 2.29 Å. In the fourth O site, O is bonded in a linear geometry to one Li and one Br atom. The O–Br bond length is 1.67 Å. In the fifth O site, O is bonded in a single-bond geometry to one H and one O atom. Br is bonded in a 4-coordinate geometry to four O atoms.},
doi = {10.17188/1284932},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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