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Title: Materials Data on LiGaI3 by Materials Project

Abstract

LiGaI3 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 I1- atoms to form corner-sharing LiI6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Li–I bond distances ranging from 2.96–3.17 Å. In the second Li1+ site, Li1+ is bonded to six I1- atoms to form corner-sharing LiI6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Li–I bond distances ranging from 2.99–3.21 Å. There are two inequivalent Ga2+ sites. In the first Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three I1- atoms. There are one shorter (2.64 Å) and two longer (2.66 Å) Ga–I bond lengths. In the second Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three I1- atoms. There are one shorter (2.64 Å) and two longer (2.65 Å) Ga–I bond lengths. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Ga2+ atom. In the second I1- site, I1- is bonded in a distorted T-shapedmore » geometry to two Li1+ and one Ga2+ atom. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Ga2+ atom. In the fourth I1- site, I1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Ga2+ atom.« less

Publication Date:
Other Number(s):
mp-29345
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; LiGaI3; Ga-I-Li
OSTI Identifier:
1203700
DOI:
https://doi.org/10.17188/1203700

Citation Formats

The Materials Project. Materials Data on LiGaI3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203700.
The Materials Project. Materials Data on LiGaI3 by Materials Project. United States. doi:https://doi.org/10.17188/1203700
The Materials Project. 2020. "Materials Data on LiGaI3 by Materials Project". United States. doi:https://doi.org/10.17188/1203700. https://www.osti.gov/servlets/purl/1203700. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1203700,
title = {Materials Data on LiGaI3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiGaI3 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 I1- atoms to form corner-sharing LiI6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Li–I bond distances ranging from 2.96–3.17 Å. In the second Li1+ site, Li1+ is bonded to six I1- atoms to form corner-sharing LiI6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Li–I bond distances ranging from 2.99–3.21 Å. There are two inequivalent Ga2+ sites. In the first Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three I1- atoms. There are one shorter (2.64 Å) and two longer (2.66 Å) Ga–I bond lengths. In the second Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three I1- atoms. There are one shorter (2.64 Å) and two longer (2.65 Å) Ga–I bond lengths. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Ga2+ atom. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to two Li1+ and one Ga2+ atom. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Ga2+ atom. In the fourth I1- site, I1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Ga2+ atom.},
doi = {10.17188/1203700},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}