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Title: Materials Data on Li(H3N)4 by Materials Project

Abstract

Li(NH3)4 is Silicon tetrafluoride-derived structured and crystallizes in the cubic I-43d space group. The structure is zero-dimensional and consists of sixteen Li(NH3)4 clusters. Li1+ is bonded in a tetrahedral geometry to four N+2.75- atoms. There are three shorter (2.12 Å) and one longer (2.13 Å) Li–N bond lengths. There are two inequivalent N+2.75- sites. In the first N+2.75- site, N+2.75- is bonded to one Li1+ and three equivalent H+0.83+ atoms to form distorted corner-sharing NLiH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the second N+2.75- site, N+2.75- is bonded to one Li1+ and three H+0.83+ atoms to form distorted corner-sharing NLiH3 tetrahedra. All N–H bond lengths are 1.03 Å. There are four inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one N+2.75- atom. In the second H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one N+2.75- atom. In the third H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one N+2.75- atom. In the fourth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one N+2.75- atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-707454
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; Li(H3N)4; H-Li-N
OSTI Identifier:
1286413
DOI:
10.17188/1286413

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li(H3N)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286413.
Persson, Kristin, & Project, Materials. Materials Data on Li(H3N)4 by Materials Project. United States. doi:10.17188/1286413.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li(H3N)4 by Materials Project". United States. doi:10.17188/1286413. https://www.osti.gov/servlets/purl/1286413. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1286413,
title = {Materials Data on Li(H3N)4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li(NH3)4 is Silicon tetrafluoride-derived structured and crystallizes in the cubic I-43d space group. The structure is zero-dimensional and consists of sixteen Li(NH3)4 clusters. Li1+ is bonded in a tetrahedral geometry to four N+2.75- atoms. There are three shorter (2.12 Å) and one longer (2.13 Å) Li–N bond lengths. There are two inequivalent N+2.75- sites. In the first N+2.75- site, N+2.75- is bonded to one Li1+ and three equivalent H+0.83+ atoms to form distorted corner-sharing NLiH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the second N+2.75- site, N+2.75- is bonded to one Li1+ and three H+0.83+ atoms to form distorted corner-sharing NLiH3 tetrahedra. All N–H bond lengths are 1.03 Å. There are four inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one N+2.75- atom. In the second H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one N+2.75- atom. In the third H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one N+2.75- atom. In the fourth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one N+2.75- atom.},
doi = {10.17188/1286413},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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