DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

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 (1.98 Å) and two longer (2.11 Å) Li–O bond lengths. In the second Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent BrO4 trigonal pyramids. There are two shorter (2.02 Å) and two longer (2.05 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 2.06 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 ismore » 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 2.19 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Li and one Br atom. The O–Br bond length is 1.66 Å. In the fifth O site, O is bonded in a single-bond geometry to one H and one O atom. Br is bonded to four O atoms to form distorted BrO4 trigonal pyramids that share corners with two equivalent LiO4 trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-1180707
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:
1662667
DOI:
https://doi.org/10.17188/1662667

Citation Formats

The Materials Project. Materials Data on LiH2BrO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662667.
The Materials Project. Materials Data on LiH2BrO5 by Materials Project. United States. doi:https://doi.org/10.17188/1662667
The Materials Project. 2020. "Materials Data on LiH2BrO5 by Materials Project". United States. doi:https://doi.org/10.17188/1662667. https://www.osti.gov/servlets/purl/1662667. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1662667,
title = {Materials Data on LiH2BrO5 by Materials Project},
author = {The Materials Project},
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 (1.98 Å) and two longer (2.11 Å) Li–O bond lengths. In the second Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent BrO4 trigonal pyramids. There are two shorter (2.02 Å) and two longer (2.05 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 2.06 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 2.19 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Li and one Br atom. The O–Br bond length is 1.66 Å. In the fifth O site, O is bonded in a single-bond geometry to one H and one O atom. Br is bonded to four O atoms to form distorted BrO4 trigonal pyramids that share corners with two equivalent LiO4 trigonal pyramids.},
doi = {10.17188/1662667},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}