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Title: Materials Data on Li3GaN2 by Materials Project

Abstract

Li3GaN2 is alpha bismuth trifluoride-derived structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four equivalent GaN4 tetrahedra, corners with twelve equivalent LiN4 tetrahedra, edges with two equivalent GaN4 tetrahedra, and edges with four equivalent LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.09–2.17 Å. Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with four equivalent GaN4 tetrahedra, corners with twelve equivalent LiN4 tetrahedra, and edges with six equivalent LiN4 tetrahedra. There is one shorter (1.98 Å) and three longer (2.01 Å) Ga–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a body-centered cubic geometry to six equivalent Li1+ and two equivalent Ga3+ atoms. In the second N3- site, N3- is bonded in a body-centered cubic geometry to six equivalent Li1+ and two equivalent Ga3+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-3887
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; Li3GaN2; Ga-Li-N
OSTI Identifier:
1207576
DOI:
10.17188/1207576

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li3GaN2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207576.
Persson, Kristin, & Project, Materials. Materials Data on Li3GaN2 by Materials Project. United States. doi:10.17188/1207576.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li3GaN2 by Materials Project". United States. doi:10.17188/1207576. https://www.osti.gov/servlets/purl/1207576. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1207576,
title = {Materials Data on Li3GaN2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li3GaN2 is alpha bismuth trifluoride-derived structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four equivalent GaN4 tetrahedra, corners with twelve equivalent LiN4 tetrahedra, edges with two equivalent GaN4 tetrahedra, and edges with four equivalent LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.09–2.17 Å. Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with four equivalent GaN4 tetrahedra, corners with twelve equivalent LiN4 tetrahedra, and edges with six equivalent LiN4 tetrahedra. There is one shorter (1.98 Å) and three longer (2.01 Å) Ga–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a body-centered cubic geometry to six equivalent Li1+ and two equivalent Ga3+ atoms. In the second N3- site, N3- is bonded in a body-centered cubic geometry to six equivalent Li1+ and two equivalent Ga3+ atoms.},
doi = {10.17188/1207576},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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