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Title: Materials Data on LiGaCl3 by Materials Project

Abstract

LiGaCl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six Cl1- atoms to form a mixture of edge and corner-sharing LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Li–Cl bond distances ranging from 2.56–2.83 Å. There are two inequivalent Ga2+ sites. In the first Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. There are one shorter (2.27 Å) and two longer (2.28 Å) Ga–Cl bond lengths. In the second Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. There are one shorter (2.25 Å) and two longer (2.28 Å) Ga–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Ga2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Ga2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Ga2+ atom. In the fourth Cl1- site, Cl1- is bonded in a distortedmore » trigonal planar geometry to two equivalent Li1+ and one Ga2+ atom.« less

Publication Date:
Other Number(s):
mp-29344
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; LiGaCl3; Cl-Ga-Li
OSTI Identifier:
1203699
DOI:
https://doi.org/10.17188/1203699

Citation Formats

The Materials Project. Materials Data on LiGaCl3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203699.
The Materials Project. Materials Data on LiGaCl3 by Materials Project. United States. doi:https://doi.org/10.17188/1203699
The Materials Project. 2020. "Materials Data on LiGaCl3 by Materials Project". United States. doi:https://doi.org/10.17188/1203699. https://www.osti.gov/servlets/purl/1203699. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1203699,
title = {Materials Data on LiGaCl3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiGaCl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six Cl1- atoms to form a mixture of edge and corner-sharing LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Li–Cl bond distances ranging from 2.56–2.83 Å. There are two inequivalent Ga2+ sites. In the first Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. There are one shorter (2.27 Å) and two longer (2.28 Å) Ga–Cl bond lengths. In the second Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. There are one shorter (2.25 Å) and two longer (2.28 Å) Ga–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Ga2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Ga2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Ga2+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Ga2+ atom.},
doi = {10.17188/1203699},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}