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Title: Materials Data on LiGaI4 by Materials Project

Abstract

LiGaI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six I1- atoms to form LiI6 octahedra that share corners with two equivalent LiI6 octahedra, corners with two equivalent GaI4 tetrahedra, an edgeedge with one LiI6 octahedra, and edges with two equivalent GaI4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Li–I bond distances ranging from 2.89–3.29 Å. Ga3+ is bonded to four I1- atoms to form GaI4 tetrahedra that share corners with two equivalent LiI6 octahedra and edges with two equivalent LiI6 octahedra. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Ga–I bond distances ranging from 2.58–2.62 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Ga3+ atom. In the second I1- site, I1- is bonded in an L-shaped geometry to one Li1+ and one Ga3+ atom. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Ga3+ atom. In the fourth I1- site, I1- is bonded in a bent 120 degrees geometry to one Li1+more » and one Ga3+ atom.« less

Publication Date:
Other Number(s):
mp-567967
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; LiGaI4; Ga-I-Li
OSTI Identifier:
1274155
DOI:
https://doi.org/10.17188/1274155

Citation Formats

The Materials Project. Materials Data on LiGaI4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274155.
The Materials Project. Materials Data on LiGaI4 by Materials Project. United States. doi:https://doi.org/10.17188/1274155
The Materials Project. 2020. "Materials Data on LiGaI4 by Materials Project". United States. doi:https://doi.org/10.17188/1274155. https://www.osti.gov/servlets/purl/1274155. Pub date:Tue May 05 00:00:00 EDT 2020
@article{osti_1274155,
title = {Materials Data on LiGaI4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiGaI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six I1- atoms to form LiI6 octahedra that share corners with two equivalent LiI6 octahedra, corners with two equivalent GaI4 tetrahedra, an edgeedge with one LiI6 octahedra, and edges with two equivalent GaI4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Li–I bond distances ranging from 2.89–3.29 Å. Ga3+ is bonded to four I1- atoms to form GaI4 tetrahedra that share corners with two equivalent LiI6 octahedra and edges with two equivalent LiI6 octahedra. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Ga–I bond distances ranging from 2.58–2.62 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Ga3+ atom. In the second I1- site, I1- is bonded in an L-shaped geometry to one Li1+ and one Ga3+ atom. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Ga3+ atom. In the fourth I1- site, I1- is bonded in a bent 120 degrees geometry to one Li1+ and one Ga3+ atom.},
doi = {10.17188/1274155},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}