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Title: Materials Data on LiGaBr3 by Materials Project

Abstract

LiGaBr3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Br1- atoms to form corner-sharing LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of Li–Br bond distances ranging from 2.72–2.97 Å. In the second Li1+ site, Li1+ is bonded to six Br1- atoms to form corner-sharing LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of Li–Br bond distances ranging from 2.82–2.94 Å. There are two inequivalent Ga2+ sites. In the first Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Br1- atoms. There are one shorter (2.43 Å) and two longer (2.44 Å) Ga–Br bond lengths. In the second Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Br1- atoms. There are one shorter (2.42 Å) and two longer (2.43 Å) Ga–Br bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Li1+ and one Ga2+ atom. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometrymore » to two equivalent Li1+ and one Ga2+ atom. In the third Br1- site, Br1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Ga2+ atom. In the fourth Br1- site, Br1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Ga2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-28327
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; LiGaBr3; Br-Ga-Li
OSTI Identifier:
1202452
DOI:
https://doi.org/10.17188/1202452

Citation Formats

The Materials Project. Materials Data on LiGaBr3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202452.
The Materials Project. Materials Data on LiGaBr3 by Materials Project. United States. doi:https://doi.org/10.17188/1202452
The Materials Project. 2020. "Materials Data on LiGaBr3 by Materials Project". United States. doi:https://doi.org/10.17188/1202452. https://www.osti.gov/servlets/purl/1202452. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1202452,
title = {Materials Data on LiGaBr3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiGaBr3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Br1- atoms to form corner-sharing LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of Li–Br bond distances ranging from 2.72–2.97 Å. In the second Li1+ site, Li1+ is bonded to six Br1- atoms to form corner-sharing LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of Li–Br bond distances ranging from 2.82–2.94 Å. There are two inequivalent Ga2+ sites. In the first Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Br1- atoms. There are one shorter (2.43 Å) and two longer (2.44 Å) Ga–Br bond lengths. In the second Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Br1- atoms. There are one shorter (2.42 Å) and two longer (2.43 Å) Ga–Br bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Li1+ and one Ga2+ atom. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Ga2+ atom. In the third Br1- site, Br1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Ga2+ atom. In the fourth Br1- site, Br1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Ga2+ atom.},
doi = {10.17188/1202452},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}