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Title: Materials Data on Li5NCl2 by Materials Project

Abstract

Li5NCl2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent Cl1- atoms to form edge-sharing LiCl6 octahedra. All Li–Cl bond lengths are 2.58 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to one N3- and three equivalent Cl1- atoms. The Li–N bond length is 1.94 Å. All Li–Cl bond lengths are 2.53 Å. In the third Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. N3- is bonded to eight Li1+ atoms to form NLi8 hexagonal bipyramids that share corners with six equivalent ClLi6 octahedra and edges with six equivalent NLi8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. Cl1- is bonded to six Li1+ atoms to form ClLi6 octahedra that share corners with three equivalent NLi8 hexagonal bipyramids, corners with three equivalent ClLi6 octahedra, and edges with nine equivalent ClLi6 octahedra. The corner-sharing octahedral tilt angles are 0°.

Publication Date:
Other Number(s):
mp-29151
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; Li5NCl2; Cl-Li-N
OSTI Identifier:
1203279
DOI:
https://doi.org/10.17188/1203279

Citation Formats

The Materials Project. Materials Data on Li5NCl2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203279.
The Materials Project. Materials Data on Li5NCl2 by Materials Project. United States. doi:https://doi.org/10.17188/1203279
The Materials Project. 2020. "Materials Data on Li5NCl2 by Materials Project". United States. doi:https://doi.org/10.17188/1203279. https://www.osti.gov/servlets/purl/1203279. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1203279,
title = {Materials Data on Li5NCl2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li5NCl2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent Cl1- atoms to form edge-sharing LiCl6 octahedra. All Li–Cl bond lengths are 2.58 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to one N3- and three equivalent Cl1- atoms. The Li–N bond length is 1.94 Å. All Li–Cl bond lengths are 2.53 Å. In the third Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. N3- is bonded to eight Li1+ atoms to form NLi8 hexagonal bipyramids that share corners with six equivalent ClLi6 octahedra and edges with six equivalent NLi8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. Cl1- is bonded to six Li1+ atoms to form ClLi6 octahedra that share corners with three equivalent NLi8 hexagonal bipyramids, corners with three equivalent ClLi6 octahedra, and edges with nine equivalent ClLi6 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1203279},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}