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Title: Materials Data on Sr9La5Br33 by Materials Project

Abstract

Sr9La5Br33 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Sr–Br bond distances ranging from 3.25–3.63 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Sr–Br bond distances ranging from 3.22–3.64 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Sr–Br bond distances ranging from 3.07–3.42 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Sr–Br bond distances ranging from 3.22–3.59 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Sr–Br bond distances ranging from 3.07–3.28 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Sr–Br bond distances ranging from 3.30–3.67 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to ninemore » Br1- atoms. There are a spread of Sr–Br bond distances ranging from 3.25–3.62 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Sr–Br bond distances ranging from 3.06–3.25 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Sr–Br bond distances ranging from 3.20–3.80 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 2.94–3.47 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 2.96–3.38 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 2.98–3.19 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 2.99–3.13 Å. There are thirty-three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the second Br1- site, Br1- is bonded to two Sr2+ and two La3+ atoms to form a mixture of corner and edge-sharing BrSr2La2 tetrahedra. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to three Sr2+ and one La3+ atom. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Sr2+ and two La3+ atoms. In the sixth Br1- site, Br1- is bonded to three Sr2+ and one La3+ atom to form a mixture of corner and edge-sharing BrSr3La tetrahedra. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to one Sr2+ and two La3+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two La3+ atoms. In the ninth Br1- site, Br1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing BrSr3La tetrahedra. In the tenth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the eleventh Br1- site, Br1- is bonded to two Sr2+ and two equivalent La3+ atoms to form a mixture of distorted corner and edge-sharing BrSr2La2 tetrahedra. In the twelfth Br1- site, Br1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing BrSr3La tetrahedra. In the thirteenth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two La3+ atoms. In the fourteenth Br1- site, Br1- is bonded to four Sr2+ atoms to form a mixture of corner and edge-sharing BrSr4 tetrahedra. In the fifteenth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Sr2+ and two La3+ atoms. In the sixteenth Br1- site, Br1- is bonded to four Sr2+ atoms to form distorted BrSr4 tetrahedra that share corners with ten BrSr3La tetrahedra and edges with five BrSr4 tetrahedra. In the seventeenth Br1- site, Br1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing BrSr3La tetrahedra. In the eighteenth Br1- site, Br1- is bonded to four Sr2+ atoms to form a mixture of corner and edge-sharing BrSr4 tetrahedra. In the nineteenth Br1- site, Br1- is bonded in a 4-coordinate geometry to two Sr2+ and two La3+ atoms. In the twentieth Br1- site, Br1- is bonded to three Sr2+ and one La3+ atom to form BrSr3La tetrahedra that share corners with eleven BrSr3La tetrahedra and edges with four BrSr4 tetrahedra. In the twenty-first Br1- site, Br1- is bonded to three Sr2+ and one La3+ atom to form distorted BrSr3La tetrahedra that share corners with ten BrSr3La tetrahedra and edges with four BrSr4 tetrahedra. In the twenty-second Br1- site, Br1- is bonded to three Sr2+ and one La3+ atom to form distorted BrSr3La tetrahedra that share corners with nine BrSr3La tetrahedra and edges with four BrSr4 tetrahedra. In the twenty-third Br1- site, Br1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing BrSr3La tetrahedra. In the twenty-fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Sr2+ and two La3+ atoms. In the twenty-fifth Br1- site, Br1- is bonded in a distorted T-shaped geometry to one Sr2+ and two La3+ atoms. In the twenty-sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to two Sr2+ and two La3+ atoms. In the twenty-seventh Br1- site, Br1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing BrSr3La tetrahedra. In the twenty-eighth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Sr2+ and two La3+ atoms. In the twenty-ninth Br1- site, Br1- is bonded to three Sr2+ and one La3+ atom to form distorted BrSr3La tetrahedra that share corners with eleven BrSr3La tetrahedra and edges with five BrSr2La2 tetrahedra. In the thirtieth Br1- site, Br1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing BrSr3La tetrahedra. In the thirty-first Br1- site, Br1- is bonded to two Sr2+ and two equivalent La3+ atoms to form distorted BrSr2La2 tetrahedra that share corners with nine BrSr3La tetrahedra and edges with four BrSr4 tetrahedra. In the thirty-second Br1- site, Br1- is bonded to four Sr2+ atoms to form a mixture of corner and edge-sharing BrSr4 tetrahedra. In the thirty-third Br1- site, Br1- is bonded to three Sr2+ and one La3+ atom to form distorted BrSr3La tetrahedra that share corners with ten BrSr3La tetrahedra and edges with four BrSr4 tetrahedra.« less

Publication Date:
Other Number(s):
mp-851109
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; Sr9La5Br33; Br-La-Sr
OSTI Identifier:
1308966
DOI:
https://doi.org/10.17188/1308966

Citation Formats

The Materials Project. Materials Data on Sr9La5Br33 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1308966.
The Materials Project. Materials Data on Sr9La5Br33 by Materials Project. United States. doi:https://doi.org/10.17188/1308966
The Materials Project. 2014. "Materials Data on Sr9La5Br33 by Materials Project". United States. doi:https://doi.org/10.17188/1308966. https://www.osti.gov/servlets/purl/1308966. Pub date:Mon Aug 18 00:00:00 EDT 2014
@article{osti_1308966,
title = {Materials Data on Sr9La5Br33 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr9La5Br33 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Sr–Br bond distances ranging from 3.25–3.63 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Sr–Br bond distances ranging from 3.22–3.64 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Sr–Br bond distances ranging from 3.07–3.42 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Sr–Br bond distances ranging from 3.22–3.59 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Sr–Br bond distances ranging from 3.07–3.28 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Sr–Br bond distances ranging from 3.30–3.67 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Sr–Br bond distances ranging from 3.25–3.62 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Sr–Br bond distances ranging from 3.06–3.25 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Sr–Br bond distances ranging from 3.20–3.80 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 2.94–3.47 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 2.96–3.38 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 2.98–3.19 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 2.99–3.13 Å. There are thirty-three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the second Br1- site, Br1- is bonded to two Sr2+ and two La3+ atoms to form a mixture of corner and edge-sharing BrSr2La2 tetrahedra. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to three Sr2+ and one La3+ atom. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Sr2+ and two La3+ atoms. In the sixth Br1- site, Br1- is bonded to three Sr2+ and one La3+ atom to form a mixture of corner and edge-sharing BrSr3La tetrahedra. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to one Sr2+ and two La3+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two La3+ atoms. In the ninth Br1- site, Br1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing BrSr3La tetrahedra. In the tenth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the eleventh Br1- site, Br1- is bonded to two Sr2+ and two equivalent La3+ atoms to form a mixture of distorted corner and edge-sharing BrSr2La2 tetrahedra. In the twelfth Br1- site, Br1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing BrSr3La tetrahedra. In the thirteenth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two La3+ atoms. In the fourteenth Br1- site, Br1- is bonded to four Sr2+ atoms to form a mixture of corner and edge-sharing BrSr4 tetrahedra. In the fifteenth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Sr2+ and two La3+ atoms. In the sixteenth Br1- site, Br1- is bonded to four Sr2+ atoms to form distorted BrSr4 tetrahedra that share corners with ten BrSr3La tetrahedra and edges with five BrSr4 tetrahedra. In the seventeenth Br1- site, Br1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing BrSr3La tetrahedra. In the eighteenth Br1- site, Br1- is bonded to four Sr2+ atoms to form a mixture of corner and edge-sharing BrSr4 tetrahedra. In the nineteenth Br1- site, Br1- is bonded in a 4-coordinate geometry to two Sr2+ and two La3+ atoms. In the twentieth Br1- site, Br1- is bonded to three Sr2+ and one La3+ atom to form BrSr3La tetrahedra that share corners with eleven BrSr3La tetrahedra and edges with four BrSr4 tetrahedra. In the twenty-first Br1- site, Br1- is bonded to three Sr2+ and one La3+ atom to form distorted BrSr3La tetrahedra that share corners with ten BrSr3La tetrahedra and edges with four BrSr4 tetrahedra. In the twenty-second Br1- site, Br1- is bonded to three Sr2+ and one La3+ atom to form distorted BrSr3La tetrahedra that share corners with nine BrSr3La tetrahedra and edges with four BrSr4 tetrahedra. In the twenty-third Br1- site, Br1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing BrSr3La tetrahedra. In the twenty-fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Sr2+ and two La3+ atoms. In the twenty-fifth Br1- site, Br1- is bonded in a distorted T-shaped geometry to one Sr2+ and two La3+ atoms. In the twenty-sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to two Sr2+ and two La3+ atoms. In the twenty-seventh Br1- site, Br1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing BrSr3La tetrahedra. In the twenty-eighth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Sr2+ and two La3+ atoms. In the twenty-ninth Br1- site, Br1- is bonded to three Sr2+ and one La3+ atom to form distorted BrSr3La tetrahedra that share corners with eleven BrSr3La tetrahedra and edges with five BrSr2La2 tetrahedra. In the thirtieth Br1- site, Br1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing BrSr3La tetrahedra. In the thirty-first Br1- site, Br1- is bonded to two Sr2+ and two equivalent La3+ atoms to form distorted BrSr2La2 tetrahedra that share corners with nine BrSr3La tetrahedra and edges with four BrSr4 tetrahedra. In the thirty-second Br1- site, Br1- is bonded to four Sr2+ atoms to form a mixture of corner and edge-sharing BrSr4 tetrahedra. In the thirty-third Br1- site, Br1- is bonded to three Sr2+ and one La3+ atom to form distorted BrSr3La tetrahedra that share corners with ten BrSr3La tetrahedra and edges with four BrSr4 tetrahedra.},
doi = {10.17188/1308966},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {8}
}