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Title: Materials Data on LiSm2Br5 by Materials Project

Abstract

LiSm2Br5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six Br1- atoms to form corner-sharing LiBr6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Li–Br bond distances ranging from 2.55–3.10 Å. Sm2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.81–3.35 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Sm2+ atoms to form distorted BrSm4 trigonal pyramids that share corners with eight equivalent BrLiSm3 tetrahedra, edges with two equivalent BrLiSm3 tetrahedra, and edges with two equivalent BrSm4 trigonal pyramids. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Sm2+ atoms. In the third Br1- site, Br1- is bonded to one Li1+ and three equivalent Sm2+ atoms to form distorted BrLiSm3 tetrahedra that share corners with three equivalent BrLiSm3 tetrahedra, corners with four equivalent BrSm4 trigonal pyramids, edges with two equivalent BrLiSm3 tetrahedra, and an edgeedge with one BrSm4 trigonal pyramid.

Publication Date:
Other Number(s):
mp-1211059
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; LiSm2Br5; Br-Li-Sm
OSTI Identifier:
1653752
DOI:
https://doi.org/10.17188/1653752

Citation Formats

The Materials Project. Materials Data on LiSm2Br5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1653752.
The Materials Project. Materials Data on LiSm2Br5 by Materials Project. United States. doi:https://doi.org/10.17188/1653752
The Materials Project. 2020. "Materials Data on LiSm2Br5 by Materials Project". United States. doi:https://doi.org/10.17188/1653752. https://www.osti.gov/servlets/purl/1653752. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1653752,
title = {Materials Data on LiSm2Br5 by Materials Project},
author = {The Materials Project},
abstractNote = {LiSm2Br5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six Br1- atoms to form corner-sharing LiBr6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Li–Br bond distances ranging from 2.55–3.10 Å. Sm2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.81–3.35 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Sm2+ atoms to form distorted BrSm4 trigonal pyramids that share corners with eight equivalent BrLiSm3 tetrahedra, edges with two equivalent BrLiSm3 tetrahedra, and edges with two equivalent BrSm4 trigonal pyramids. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Sm2+ atoms. In the third Br1- site, Br1- is bonded to one Li1+ and three equivalent Sm2+ atoms to form distorted BrLiSm3 tetrahedra that share corners with three equivalent BrLiSm3 tetrahedra, corners with four equivalent BrSm4 trigonal pyramids, edges with two equivalent BrLiSm3 tetrahedra, and an edgeedge with one BrSm4 trigonal pyramid.},
doi = {10.17188/1653752},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}