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Title: Materials Data on LiGa(H2N)4 by Materials Project

Abstract

LiGa(NH2)4 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one LiGa(NH2)4 sheet oriented in the (0, 0, 1) direction. Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with two equivalent GaN4 tetrahedra and an edgeedge with one GaN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.12–2.19 Å. Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with two equivalent LiN4 tetrahedra and an edgeedge with one LiN4 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.93–1.96 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Li1+, one Ga3+, and two H1+ atoms to form distorted corner-sharing NLiGaH2 tetrahedra. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded to one Li1+, one Ga3+, and two H1+ atoms to form a mixture of distorted corner and edge-sharing NLiGaH2 tetrahedra. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded to one Li1+, one Ga3+, and two H1+ atoms to form distorted corner-sharing NLiGaH2 tetrahedra. There is one shorter (1.02more » Å) and one longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded to one Li1+, one Ga3+, and two H1+ atoms to form a mixture of distorted corner and edge-sharing NLiGaH2 tetrahedra. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1192659
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LiGa(H2N)4; Ga-H-Li-N
OSTI Identifier:
1679931
DOI:
https://doi.org/10.17188/1679931

Citation Formats

The Materials Project. Materials Data on LiGa(H2N)4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1679931.
The Materials Project. Materials Data on LiGa(H2N)4 by Materials Project. United States. doi:https://doi.org/10.17188/1679931
The Materials Project. 2019. "Materials Data on LiGa(H2N)4 by Materials Project". United States. doi:https://doi.org/10.17188/1679931. https://www.osti.gov/servlets/purl/1679931. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1679931,
title = {Materials Data on LiGa(H2N)4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiGa(NH2)4 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one LiGa(NH2)4 sheet oriented in the (0, 0, 1) direction. Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with two equivalent GaN4 tetrahedra and an edgeedge with one GaN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.12–2.19 Å. Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with two equivalent LiN4 tetrahedra and an edgeedge with one LiN4 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.93–1.96 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Li1+, one Ga3+, and two H1+ atoms to form distorted corner-sharing NLiGaH2 tetrahedra. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded to one Li1+, one Ga3+, and two H1+ atoms to form a mixture of distorted corner and edge-sharing NLiGaH2 tetrahedra. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded to one Li1+, one Ga3+, and two H1+ atoms to form distorted corner-sharing NLiGaH2 tetrahedra. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded to one Li1+, one Ga3+, and two H1+ atoms to form a mixture of distorted corner and edge-sharing NLiGaH2 tetrahedra. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.},
doi = {10.17188/1679931},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}