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Title: Materials Data on Li2Mg(HN)2 by Materials Project

Abstract

Li2Mg(NH)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. There are two shorter (2.06 Å) and two longer (2.17 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent N3- and two equivalent H1+ atoms. Both Li–N bond lengths are 2.16 Å. Both Li–H bond lengths are 2.12 Å. Mg2+ is bonded to four equivalent N3- atoms to form corner-sharing MgN4 tetrahedra. There are two shorter (2.11 Å) and two longer (2.12 Å) Mg–N bond lengths. N3- is bonded in a distorted single-bond geometry to three Li1+, two equivalent Mg2+, and one H1+ atom. The N–H bond length is 1.03 Å. H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom.

Authors:
Publication Date:
Other Number(s):
mp-1193106
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; Li2Mg(HN)2; H-Li-Mg-N
OSTI Identifier:
1708730
DOI:
https://doi.org/10.17188/1708730

Citation Formats

The Materials Project. Materials Data on Li2Mg(HN)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1708730.
The Materials Project. Materials Data on Li2Mg(HN)2 by Materials Project. United States. doi:https://doi.org/10.17188/1708730
The Materials Project. 2020. "Materials Data on Li2Mg(HN)2 by Materials Project". United States. doi:https://doi.org/10.17188/1708730. https://www.osti.gov/servlets/purl/1708730. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1708730,
title = {Materials Data on Li2Mg(HN)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Mg(NH)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. There are two shorter (2.06 Å) and two longer (2.17 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent N3- and two equivalent H1+ atoms. Both Li–N bond lengths are 2.16 Å. Both Li–H bond lengths are 2.12 Å. Mg2+ is bonded to four equivalent N3- atoms to form corner-sharing MgN4 tetrahedra. There are two shorter (2.11 Å) and two longer (2.12 Å) Mg–N bond lengths. N3- is bonded in a distorted single-bond geometry to three Li1+, two equivalent Mg2+, and one H1+ atom. The N–H bond length is 1.03 Å. H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom.},
doi = {10.17188/1708730},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}