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Title: Materials Data on Ba3LaBr9 by Materials Project

Abstract

Ba3LaBr9 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Br1- atoms to form distorted BaBr7 pentagonal bipyramids that share corners with two equivalent LaBr7 pentagonal bipyramids and an edgeedge with one BaBr7 pentagonal bipyramid. There are a spread of Ba–Br bond distances ranging from 3.24–3.38 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.23–3.51 Å. In the third Ba2+ site, Ba2+ is bonded to seven Br1- atoms to form distorted BaBr7 pentagonal bipyramids that share corners with two equivalent LaBr7 pentagonal bipyramids, an edgeedge with one BaBr7 pentagonal bipyramid, and edges with two equivalent LaBr7 pentagonal bipyramids. There are a spread of Ba–Br bond distances ranging from 3.20–3.40 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.22–3.59 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances rangingmore » from 3.21–3.51 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.19–3.51 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of La–Br bond distances ranging from 2.97–3.24 Å. In the second La3+ site, La3+ is bonded to seven Br1- atoms to form distorted LaBr7 pentagonal bipyramids that share corners with four BaBr7 pentagonal bipyramids and edges with two equivalent BaBr7 pentagonal bipyramids. There are a spread of La–Br bond distances ranging from 3.00–3.20 Å. There are eighteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to three Ba2+ and one La3+ atom to form a mixture of edge and corner-sharing BrBa3La tetrahedra. In the second Br1- site, Br1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing BrBa3La tetrahedra. In the third Br1- site, Br1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing BrBa3La tetrahedra. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the fifth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one La3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the eighth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one La3+ atom. In the ninth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the tenth Br1- site, Br1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing BrBa3La tetrahedra. In the eleventh Br1- site, Br1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing BrBa3La tetrahedra. In the twelfth Br1- site, Br1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing BrBa3La tetrahedra. In the thirteenth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the fourteenth Br1- site, Br1- is bonded in a trigonal planar geometry to three Ba2+ atoms. In the fifteenth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the sixteenth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the seventeenth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one La3+ atom. In the eighteenth Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to two Ba2+ and one La3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-772024
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; Ba3LaBr9; Ba-Br-La
OSTI Identifier:
1301013
DOI:
https://doi.org/10.17188/1301013

Citation Formats

The Materials Project. Materials Data on Ba3LaBr9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301013.
The Materials Project. Materials Data on Ba3LaBr9 by Materials Project. United States. doi:https://doi.org/10.17188/1301013
The Materials Project. 2020. "Materials Data on Ba3LaBr9 by Materials Project". United States. doi:https://doi.org/10.17188/1301013. https://www.osti.gov/servlets/purl/1301013. Pub date:Sat May 30 00:00:00 EDT 2020
@article{osti_1301013,
title = {Materials Data on Ba3LaBr9 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3LaBr9 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Br1- atoms to form distorted BaBr7 pentagonal bipyramids that share corners with two equivalent LaBr7 pentagonal bipyramids and an edgeedge with one BaBr7 pentagonal bipyramid. There are a spread of Ba–Br bond distances ranging from 3.24–3.38 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.23–3.51 Å. In the third Ba2+ site, Ba2+ is bonded to seven Br1- atoms to form distorted BaBr7 pentagonal bipyramids that share corners with two equivalent LaBr7 pentagonal bipyramids, an edgeedge with one BaBr7 pentagonal bipyramid, and edges with two equivalent LaBr7 pentagonal bipyramids. There are a spread of Ba–Br bond distances ranging from 3.20–3.40 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.22–3.59 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.21–3.51 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.19–3.51 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of La–Br bond distances ranging from 2.97–3.24 Å. In the second La3+ site, La3+ is bonded to seven Br1- atoms to form distorted LaBr7 pentagonal bipyramids that share corners with four BaBr7 pentagonal bipyramids and edges with two equivalent BaBr7 pentagonal bipyramids. There are a spread of La–Br bond distances ranging from 3.00–3.20 Å. There are eighteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to three Ba2+ and one La3+ atom to form a mixture of edge and corner-sharing BrBa3La tetrahedra. In the second Br1- site, Br1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing BrBa3La tetrahedra. In the third Br1- site, Br1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing BrBa3La tetrahedra. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the fifth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one La3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the eighth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one La3+ atom. In the ninth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the tenth Br1- site, Br1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing BrBa3La tetrahedra. In the eleventh Br1- site, Br1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing BrBa3La tetrahedra. In the twelfth Br1- site, Br1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing BrBa3La tetrahedra. In the thirteenth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the fourteenth Br1- site, Br1- is bonded in a trigonal planar geometry to three Ba2+ atoms. In the fifteenth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the sixteenth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the seventeenth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one La3+ atom. In the eighteenth Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to two Ba2+ and one La3+ atom.},
doi = {10.17188/1301013},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}