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Title: Materials Data on Ba3La2Br12 by Materials Project

Abstract

Ba3La2Br12 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent Br1- atoms. All Ba–Br bond lengths are 3.37 Å. In the second Ba2+ site, Ba2+ is bonded to twelve Br1- atoms to form BaBr12 cuboctahedra that share corners with two equivalent BaBr12 cuboctahedra, edges with five equivalent BaBr12 cuboctahedra, edges with four equivalent LaBr7 pentagonal bipyramids, and faces with two equivalent LaBr7 pentagonal bipyramids. There are a spread of Ba–Br bond distances ranging from 3.69–3.78 Å. La3+ is bonded to seven Br1- atoms to form distorted LaBr7 pentagonal bipyramids that share edges with four equivalent BaBr12 cuboctahedra, an edgeedge with one LaBr7 pentagonal bipyramid, and faces with two equivalent BaBr12 cuboctahedra. There are a spread of La–Br bond distances ranging from 2.98–3.08 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent La3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to three Ba2+ and one La3+ atom. In the third Br1- site, Br1- ismore » bonded in a distorted T-shaped geometry to two equivalent Ba2+ and one La3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-771951
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; Ba3La2Br12; Ba-Br-La
OSTI Identifier:
1300959
DOI:
https://doi.org/10.17188/1300959

Citation Formats

The Materials Project. Materials Data on Ba3La2Br12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300959.
The Materials Project. Materials Data on Ba3La2Br12 by Materials Project. United States. doi:https://doi.org/10.17188/1300959
The Materials Project. 2020. "Materials Data on Ba3La2Br12 by Materials Project". United States. doi:https://doi.org/10.17188/1300959. https://www.osti.gov/servlets/purl/1300959. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1300959,
title = {Materials Data on Ba3La2Br12 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3La2Br12 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent Br1- atoms. All Ba–Br bond lengths are 3.37 Å. In the second Ba2+ site, Ba2+ is bonded to twelve Br1- atoms to form BaBr12 cuboctahedra that share corners with two equivalent BaBr12 cuboctahedra, edges with five equivalent BaBr12 cuboctahedra, edges with four equivalent LaBr7 pentagonal bipyramids, and faces with two equivalent LaBr7 pentagonal bipyramids. There are a spread of Ba–Br bond distances ranging from 3.69–3.78 Å. La3+ is bonded to seven Br1- atoms to form distorted LaBr7 pentagonal bipyramids that share edges with four equivalent BaBr12 cuboctahedra, an edgeedge with one LaBr7 pentagonal bipyramid, and faces with two equivalent BaBr12 cuboctahedra. There are a spread of La–Br bond distances ranging from 2.98–3.08 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent La3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to three Ba2+ and one La3+ atom. In the third Br1- site, Br1- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and one La3+ atom.},
doi = {10.17188/1300959},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}