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Title: Materials Data on BaLaBr5 by Materials Project

Abstract

BaLaBr5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.29–3.85 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.45–3.88 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven Br1- atoms to form distorted edge-sharing LaBr7 pentagonal bipyramids. There are a spread of La–Br bond distances ranging from 2.96–3.43 Å. In the second La3+ site, La3+ is bonded to seven Br1- atoms to form distorted edge-sharing LaBr7 pentagonal bipyramids. There are a spread of La–Br bond distances ranging from 2.95–3.08 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to three Ba2+ and one La3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one La3+ atom. In the third Br1- site, Br1- is bonded in a 2-coordinate geometrymore » to one Ba2+ and two La3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted linear geometry to three equivalent Ba2+ and one La3+ atom. In the fifth Br1- site, Br1- is bonded in a 4-coordinate geometry to two Ba2+ and two La3+ atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom.« less

Publication Date:
Other Number(s):
mp-772891
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; BaLaBr5; Ba-Br-La
OSTI Identifier:
1301529
DOI:
10.17188/1301529

Citation Formats

The Materials Project. Materials Data on BaLaBr5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301529.
The Materials Project. Materials Data on BaLaBr5 by Materials Project. United States. doi:10.17188/1301529.
The Materials Project. 2020. "Materials Data on BaLaBr5 by Materials Project". United States. doi:10.17188/1301529. https://www.osti.gov/servlets/purl/1301529. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1301529,
title = {Materials Data on BaLaBr5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaLaBr5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.29–3.85 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.45–3.88 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven Br1- atoms to form distorted edge-sharing LaBr7 pentagonal bipyramids. There are a spread of La–Br bond distances ranging from 2.96–3.43 Å. In the second La3+ site, La3+ is bonded to seven Br1- atoms to form distorted edge-sharing LaBr7 pentagonal bipyramids. There are a spread of La–Br bond distances ranging from 2.95–3.08 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to three Ba2+ and one La3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one La3+ atom. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one Ba2+ and two La3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted linear geometry to three equivalent Ba2+ and one La3+ atom. In the fifth Br1- site, Br1- is bonded in a 4-coordinate geometry to two Ba2+ and two La3+ atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom.},
doi = {10.17188/1301529},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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