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Title: Materials Data on Li2IBr by Materials Project

Abstract

Li2IBr is Enargite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three equivalent I1- and one Br1- atom to form corner-sharing LiI3Br tetrahedra. All Li–I bond lengths are 2.74 Å. The Li–Br bond length is 2.54 Å. In the second Li1+ site, Li1+ is bonded to one I1- and three equivalent Br1- atoms to form corner-sharing LiIBr3 tetrahedra. The Li–I bond length is 2.81 Å. All Li–Br bond lengths are 2.64 Å. I1- is bonded to four Li1+ atoms to form ILi4 tetrahedra that share corners with six equivalent ILi4 tetrahedra and corners with six equivalent BrLi4 tetrahedra. Br1- is bonded to four Li1+ atoms to form BrLi4 tetrahedra that share corners with six equivalent ILi4 tetrahedra and corners with six equivalent BrLi4 tetrahedra.

Authors:
Publication Date:
Other Number(s):
mp-1222669
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; Li2IBr; Br-I-Li
OSTI Identifier:
1734244
DOI:
https://doi.org/10.17188/1734244

Citation Formats

The Materials Project. Materials Data on Li2IBr by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1734244.
The Materials Project. Materials Data on Li2IBr by Materials Project. United States. doi:https://doi.org/10.17188/1734244
The Materials Project. 2020. "Materials Data on Li2IBr by Materials Project". United States. doi:https://doi.org/10.17188/1734244. https://www.osti.gov/servlets/purl/1734244. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1734244,
title = {Materials Data on Li2IBr by Materials Project},
author = {The Materials Project},
abstractNote = {Li2IBr is Enargite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three equivalent I1- and one Br1- atom to form corner-sharing LiI3Br tetrahedra. All Li–I bond lengths are 2.74 Å. The Li–Br bond length is 2.54 Å. In the second Li1+ site, Li1+ is bonded to one I1- and three equivalent Br1- atoms to form corner-sharing LiIBr3 tetrahedra. The Li–I bond length is 2.81 Å. All Li–Br bond lengths are 2.64 Å. I1- is bonded to four Li1+ atoms to form ILi4 tetrahedra that share corners with six equivalent ILi4 tetrahedra and corners with six equivalent BrLi4 tetrahedra. Br1- is bonded to four Li1+ atoms to form BrLi4 tetrahedra that share corners with six equivalent ILi4 tetrahedra and corners with six equivalent BrLi4 tetrahedra.},
doi = {10.17188/1734244},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}