DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Li6Br3N by Materials Project

Abstract

Li6NBr3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.98 Å. There are one shorter (2.71 Å) and two longer (2.72 Å) Li–Br bond lengths. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.93 Å. There are a spread of Li–Br bond distances ranging from 2.56–3.03 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 one shorter (2.74 Å) and two longer (2.84 Å) Li–Br bond lengths. In the fourth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.95 Å. There are two shorter (2.70 Å) and one longer (2.79 Å) Li–Br bond lengths. In the fifth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one N3- and three Br1- atoms. The Li–N bondmore » length is 1.93 Å. There are two shorter (2.79 Å) and one longer (2.96 Å) Li–Br bond lengths. 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 11–38°. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to six 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 11–38°.« less

Authors:
Publication Date:
Other Number(s):
mp-676650
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; Li6Br3N; Br-Li-N
OSTI Identifier:
1283127
DOI:
https://doi.org/10.17188/1283127

Citation Formats

The Materials Project. Materials Data on Li6Br3N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283127.
The Materials Project. Materials Data on Li6Br3N by Materials Project. United States. doi:https://doi.org/10.17188/1283127
The Materials Project. 2020. "Materials Data on Li6Br3N by Materials Project". United States. doi:https://doi.org/10.17188/1283127. https://www.osti.gov/servlets/purl/1283127. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1283127,
title = {Materials Data on Li6Br3N by Materials Project},
author = {The Materials Project},
abstractNote = {Li6NBr3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.98 Å. There are one shorter (2.71 Å) and two longer (2.72 Å) Li–Br bond lengths. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.93 Å. There are a spread of Li–Br bond distances ranging from 2.56–3.03 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 one shorter (2.74 Å) and two longer (2.84 Å) Li–Br bond lengths. In the fourth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.95 Å. There are two shorter (2.70 Å) and one longer (2.79 Å) Li–Br bond lengths. In the fifth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.93 Å. There are two shorter (2.79 Å) and one longer (2.96 Å) Li–Br bond lengths. 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 11–38°. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to six 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 11–38°.},
doi = {10.17188/1283127},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}