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Title: Materials Data on Li6Br3N by Materials Project

Abstract

Li6NBr3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.96 Å. There are one shorter (2.65 Å) and two longer (2.81 Å) Li–Br bond lengths. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one N3- and four Br1- atoms. The Li–N bond length is 1.94 Å. There are a spread of Li–Br bond distances ranging from 2.64–3.22 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.95 Å. There are a spread of Li–Br bond distances ranging from 2.65–2.89 Å. N3- is bonded to six Li1+ atoms to form NLi6 octahedra that share corners with six equivalent BrLi6 octahedra. The corner-sharing octahedra tilt angles range from 25–38°. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the second Br1- site, Br1- is bonded to six Li1+ atoms to form BrLi6 octahedra thatmore » share corners with six equivalent NLi6 octahedra. The corner-sharing octahedra tilt angles range from 25–38°.« less

Publication Date:
Other Number(s):
mp-569085
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; Li6Br3N; Br-Li-N
OSTI Identifier:
1274926
DOI:
10.17188/1274926

Citation Formats

The Materials Project. Materials Data on Li6Br3N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274926.
The Materials Project. Materials Data on Li6Br3N by Materials Project. United States. doi:10.17188/1274926.
The Materials Project. 2020. "Materials Data on Li6Br3N by Materials Project". United States. doi:10.17188/1274926. https://www.osti.gov/servlets/purl/1274926. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1274926,
title = {Materials Data on Li6Br3N by Materials Project},
author = {The Materials Project},
abstractNote = {Li6NBr3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.96 Å. There are one shorter (2.65 Å) and two longer (2.81 Å) Li–Br bond lengths. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one N3- and four Br1- atoms. The Li–N bond length is 1.94 Å. There are a spread of Li–Br bond distances ranging from 2.64–3.22 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.95 Å. There are a spread of Li–Br bond distances ranging from 2.65–2.89 Å. N3- is bonded to six Li1+ atoms to form NLi6 octahedra that share corners with six equivalent BrLi6 octahedra. The corner-sharing octahedra tilt angles range from 25–38°. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the second Br1- site, Br1- is bonded to six Li1+ atoms to form BrLi6 octahedra that share corners with six equivalent NLi6 octahedra. The corner-sharing octahedra tilt angles range from 25–38°.},
doi = {10.17188/1274926},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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