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Title: Materials Data on Li2ZnBr4 by Materials Project

Abstract

Li2ZnBr4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with four equivalent LiBr6 octahedra, corners with two equivalent ZnBr4 tetrahedra, edges with four LiBr6 octahedra, and edges with two equivalent ZnBr4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Li–Br bond distances ranging from 2.75–2.82 Å. In the second Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with eight LiBr6 octahedra, corners with four equivalent ZnBr4 tetrahedra, edges with two equivalent LiBr6 octahedra, and an edgeedge with one ZnBr4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Li–Br bond distances ranging from 2.74–2.85 Å. Zn2+ is bonded to four Br1- atoms to form ZnBr4 tetrahedra that share corners with six LiBr6 octahedra and edges with three LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Zn–Br bond distances ranging from 2.41–2.46 Å. There are three inequivalent Br1- sites. In the first Br1-more » site, Br1- is bonded to three Li1+ and one Zn2+ atom to form distorted corner-sharing BrLi3Zn trigonal pyramids. In the second Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Zn2+ atom. In the third Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Zn2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-28829
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; Li2ZnBr4; Br-Li-Zn
OSTI Identifier:
1202875
DOI:
https://doi.org/10.17188/1202875

Citation Formats

The Materials Project. Materials Data on Li2ZnBr4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202875.
The Materials Project. Materials Data on Li2ZnBr4 by Materials Project. United States. doi:https://doi.org/10.17188/1202875
The Materials Project. 2020. "Materials Data on Li2ZnBr4 by Materials Project". United States. doi:https://doi.org/10.17188/1202875. https://www.osti.gov/servlets/purl/1202875. Pub date:Tue May 05 00:00:00 EDT 2020
@article{osti_1202875,
title = {Materials Data on Li2ZnBr4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2ZnBr4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with four equivalent LiBr6 octahedra, corners with two equivalent ZnBr4 tetrahedra, edges with four LiBr6 octahedra, and edges with two equivalent ZnBr4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Li–Br bond distances ranging from 2.75–2.82 Å. In the second Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with eight LiBr6 octahedra, corners with four equivalent ZnBr4 tetrahedra, edges with two equivalent LiBr6 octahedra, and an edgeedge with one ZnBr4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Li–Br bond distances ranging from 2.74–2.85 Å. Zn2+ is bonded to four Br1- atoms to form ZnBr4 tetrahedra that share corners with six LiBr6 octahedra and edges with three LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Zn–Br bond distances ranging from 2.41–2.46 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to three Li1+ and one Zn2+ atom to form distorted corner-sharing BrLi3Zn trigonal pyramids. In the second Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Zn2+ atom. In the third Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Zn2+ atom.},
doi = {10.17188/1202875},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}