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Title: Materials Data on Ba9La5Br33 by Materials Project

Abstract

Ba9La5Br33 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Ba2+ sites. In the first 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 3.38–3.69 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 3.38–3.93 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.21–3.54 Å. In the fourth 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 3.38–3.70 Å. In the fifth 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 3.23–3.43 Å. In the sixth 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 3.40–3.71 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to tenmore » Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.37–3.82 Å. In the eighth 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 3.21–3.36 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.32–3.84 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of La–Br bond distances ranging from 2.94–3.48 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of La–Br bond distances ranging from 3.01–3.45 Å. In the third 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 2.99–3.18 Å. In the fourth 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 2.99–3.18 Å. In the fifth 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 3.01–3.12 Å. There are thirty-three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the second Br1- site, Br1- is bonded to two Ba2+ and two La3+ atoms to form a mixture of edge and corner-sharing BrBa2La2 tetrahedra. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ba2+ and one La3+ atom. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to three 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 to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing BrBa3La tetrahedra. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ba2+ and two La3+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two La3+ atoms. In the ninth 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 tenth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the eleventh Br1- site, Br1- is bonded to two Ba2+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing BrBa2La2 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 3-coordinate geometry to one Ba2+ and two La3+ atoms. In the fourteenth Br1- site, Br1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing BrBa4 tetrahedra. In the fifteenth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ba2+ and two La3+ atoms. In the sixteenth Br1- site, Br1- is bonded to four Ba2+ atoms to form BrBa4 tetrahedra that share corners with eleven BrBa3La tetrahedra and edges with five BrBa4 tetrahedra. In the seventeenth 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 eighteenth Br1- site, Br1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing BrBa4 tetrahedra. In the nineteenth Br1- site, Br1- is bonded in a 4-coordinate geometry to two Ba2+ and two La3+ atoms. In the twentieth Br1- site, Br1- is bonded to three Ba2+ and one La3+ atom to form BrBa3La tetrahedra that share corners with eleven BrBa3La tetrahedra and edges with five BrBa4 tetrahedra. In the twenty-first Br1- site, Br1- is bonded to three Ba2+ and one La3+ atom to form BrBa3La tetrahedra that share corners with ten BrBa3La tetrahedra and edges with four BrBa4 tetrahedra. In the twenty-second Br1- site, Br1- is bonded to three Ba2+ and one La3+ atom to form distorted BrBa3La tetrahedra that share corners with ten BrBa3La tetrahedra and edges with four BrBa4 tetrahedra. In the twenty-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 twenty-fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ba2+ and two La3+ atoms. In the twenty-fifth Br1- site, Br1- is bonded in a distorted T-shaped geometry to one Ba2+ and two La3+ atoms. In the twenty-sixth Br1- site, Br1- is bonded to two Ba2+ and two La3+ atoms to form distorted BrBa2La2 tetrahedra that share corners with ten BrBa4 tetrahedra and edges with four BrBa3La tetrahedra. In the twenty-seventh 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 twenty-eighth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ba2+ and two La3+ atoms. In the twenty-ninth Br1- site, Br1- is bonded to three Ba2+ and one La3+ atom to form BrBa3La tetrahedra that share corners with eleven BrBa3La tetrahedra and edges with five BrBa2La2 tetrahedra. In the thirtieth 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 thirty-first Br1- site, Br1- is bonded to two Ba2+ and two equivalent La3+ atoms to form distorted BrBa2La2 tetrahedra that share corners with ten BrBa3La tetrahedra and edges with four BrBa4 tetrahedra. In the thirty-second Br1- site, Br1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing BrBa4 tetrahedra. In the thirty-third Br1- site, Br1- is bonded to three Ba2+ and one La3+ atom to form distorted BrBa3La tetrahedra that share corners with eleven BrBa3La tetrahedra and edges with five BrBa4 tetrahedra.« less

Publication Date:
Other Number(s):
mp-851112
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; Ba9La5Br33; Ba-Br-La
OSTI Identifier:
1308968
DOI:
https://doi.org/10.17188/1308968

Citation Formats

The Materials Project. Materials Data on Ba9La5Br33 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1308968.
The Materials Project. Materials Data on Ba9La5Br33 by Materials Project. United States. doi:https://doi.org/10.17188/1308968
The Materials Project. 2014. "Materials Data on Ba9La5Br33 by Materials Project". United States. doi:https://doi.org/10.17188/1308968. https://www.osti.gov/servlets/purl/1308968. Pub date:Mon Aug 18 00:00:00 EDT 2014
@article{osti_1308968,
title = {Materials Data on Ba9La5Br33 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba9La5Br33 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Ba2+ sites. In the first 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 3.38–3.69 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 3.38–3.93 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.21–3.54 Å. In the fourth 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 3.38–3.70 Å. In the fifth 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 3.23–3.43 Å. In the sixth 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 3.40–3.71 Å. In the seventh 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 3.37–3.82 Å. In the eighth 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 3.21–3.36 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.32–3.84 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of La–Br bond distances ranging from 2.94–3.48 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of La–Br bond distances ranging from 3.01–3.45 Å. In the third 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 2.99–3.18 Å. In the fourth 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 2.99–3.18 Å. In the fifth 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 3.01–3.12 Å. There are thirty-three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the second Br1- site, Br1- is bonded to two Ba2+ and two La3+ atoms to form a mixture of edge and corner-sharing BrBa2La2 tetrahedra. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ba2+ and one La3+ atom. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to three 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 to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing BrBa3La tetrahedra. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ba2+ and two La3+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two La3+ atoms. In the ninth 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 tenth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the eleventh Br1- site, Br1- is bonded to two Ba2+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing BrBa2La2 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 3-coordinate geometry to one Ba2+ and two La3+ atoms. In the fourteenth Br1- site, Br1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing BrBa4 tetrahedra. In the fifteenth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ba2+ and two La3+ atoms. In the sixteenth Br1- site, Br1- is bonded to four Ba2+ atoms to form BrBa4 tetrahedra that share corners with eleven BrBa3La tetrahedra and edges with five BrBa4 tetrahedra. In the seventeenth 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 eighteenth Br1- site, Br1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing BrBa4 tetrahedra. In the nineteenth Br1- site, Br1- is bonded in a 4-coordinate geometry to two Ba2+ and two La3+ atoms. In the twentieth Br1- site, Br1- is bonded to three Ba2+ and one La3+ atom to form BrBa3La tetrahedra that share corners with eleven BrBa3La tetrahedra and edges with five BrBa4 tetrahedra. In the twenty-first Br1- site, Br1- is bonded to three Ba2+ and one La3+ atom to form BrBa3La tetrahedra that share corners with ten BrBa3La tetrahedra and edges with four BrBa4 tetrahedra. In the twenty-second Br1- site, Br1- is bonded to three Ba2+ and one La3+ atom to form distorted BrBa3La tetrahedra that share corners with ten BrBa3La tetrahedra and edges with four BrBa4 tetrahedra. In the twenty-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 twenty-fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ba2+ and two La3+ atoms. In the twenty-fifth Br1- site, Br1- is bonded in a distorted T-shaped geometry to one Ba2+ and two La3+ atoms. In the twenty-sixth Br1- site, Br1- is bonded to two Ba2+ and two La3+ atoms to form distorted BrBa2La2 tetrahedra that share corners with ten BrBa4 tetrahedra and edges with four BrBa3La tetrahedra. In the twenty-seventh 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 twenty-eighth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ba2+ and two La3+ atoms. In the twenty-ninth Br1- site, Br1- is bonded to three Ba2+ and one La3+ atom to form BrBa3La tetrahedra that share corners with eleven BrBa3La tetrahedra and edges with five BrBa2La2 tetrahedra. In the thirtieth 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 thirty-first Br1- site, Br1- is bonded to two Ba2+ and two equivalent La3+ atoms to form distorted BrBa2La2 tetrahedra that share corners with ten BrBa3La tetrahedra and edges with four BrBa4 tetrahedra. In the thirty-second Br1- site, Br1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing BrBa4 tetrahedra. In the thirty-third Br1- site, Br1- is bonded to three Ba2+ and one La3+ atom to form distorted BrBa3La tetrahedra that share corners with eleven BrBa3La tetrahedra and edges with five BrBa4 tetrahedra.},
doi = {10.17188/1308968},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {8}
}