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Title: Materials Data on Li5GaO4 by Materials Project

Abstract

Li5GaO4 is Spinel-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra, corners with ten LiO4 tetrahedra, an edgeedge with one GaO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.09 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra, corners with ten LiO4 tetrahedra, an edgeedge with one GaO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent GaO4 tetrahedra, corners with eight LiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent GaO4more » tetrahedra, corners with eight LiO4 tetrahedra, an edgeedge with one GaO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.16 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra, corners with eight LiO4 tetrahedra, an edgeedge with one GaO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.04 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with twelve LiO4 tetrahedra and edges with four LiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.87–1.92 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Ga3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Ga3+ atom. In the third O2- site, O2- is bonded to five Li1+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OLi5Ga octahedra. In the fourth O2- site, O2- is bonded to five Li1+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OLi5Ga pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–52°.« less

Publication Date:
Other Number(s):
mp-774753
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; Li5GaO4; Ga-Li-O
OSTI Identifier:
1302659
DOI:
10.17188/1302659

Citation Formats

The Materials Project. Materials Data on Li5GaO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302659.
The Materials Project. Materials Data on Li5GaO4 by Materials Project. United States. doi:10.17188/1302659.
The Materials Project. 2020. "Materials Data on Li5GaO4 by Materials Project". United States. doi:10.17188/1302659. https://www.osti.gov/servlets/purl/1302659. Pub date:Thu May 28 00:00:00 EDT 2020
@article{osti_1302659,
title = {Materials Data on Li5GaO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li5GaO4 is Spinel-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra, corners with ten LiO4 tetrahedra, an edgeedge with one GaO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.09 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra, corners with ten LiO4 tetrahedra, an edgeedge with one GaO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent GaO4 tetrahedra, corners with eight LiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra, corners with eight LiO4 tetrahedra, an edgeedge with one GaO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.16 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra, corners with eight LiO4 tetrahedra, an edgeedge with one GaO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.04 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with twelve LiO4 tetrahedra and edges with four LiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.87–1.92 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Ga3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Ga3+ atom. In the third O2- site, O2- is bonded to five Li1+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OLi5Ga octahedra. In the fourth O2- site, O2- is bonded to five Li1+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OLi5Ga pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–52°.},
doi = {10.17188/1302659},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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