Search Navigation Menu
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scientific Data

Title: Materials Data on Ca9La5Br33 by Materials Project

Abstract

Ca9La5Br33 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Ca–Br bond distances ranging from 3.02–3.54 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ca–Br bond distances ranging from 3.02–3.65 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ca–Br bond distances ranging from 2.91–3.44 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Ca–Br bond distances ranging from 3.01–3.53 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Ca–Br bond distances ranging from 2.92–3.18 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Ca–Br bond distances ranging from 3.14–3.60 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to ninemore » Br1- atoms. There are a spread of Ca–Br bond distances ranging from 3.02–3.62 Å. In the eighth Ca2+ site, Ca2+ is bonded in a distorted pentagonal bipyramidal geometry to seven Br1- atoms. There are a spread of Ca–Br bond distances ranging from 2.92–3.22 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ca–Br bond distances ranging from 3.00–3.52 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 3.00–3.38 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 2.98–3.36 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 3.00–3.23 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 3.02–3.23 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 3.03–3.17 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 Ca2+ and one La3+ atom. In the second Br1- site, Br1- is bonded to two Ca2+ and two La3+ atoms to form a mixture of distorted edge and corner-sharing BrCa2La2 tetrahedra. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one La3+ atom. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to three Ca2+ and one La3+ atom. In the fifth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two La3+ atoms. In the sixth Br1- site, Br1- is bonded to three Ca2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing BrCa3La tetrahedra. In the seventh Br1- site, Br1- is bonded in a distorted T-shaped geometry to one Ca2+ and two La3+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two La3+ atoms. In the ninth Br1- site, Br1- is bonded in a 4-coordinate geometry to three Ca2+ and one La3+ atom. In the tenth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one La3+ atom. In the eleventh Br1- site, Br1- is bonded to two Ca2+ and two equivalent La3+ atoms to form distorted BrCa2La2 tetrahedra that share corners with eight BrCa3La tetrahedra and edges with two BrCa2La2 tetrahedra. In the twelfth Br1- site, Br1- is bonded in a 4-coordinate geometry to three Ca2+ and one La3+ atom. In the thirteenth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two La3+ atoms. In the fourteenth Br1- site, Br1- is bonded to four Ca2+ atoms to form a mixture of edge and corner-sharing BrCa4 tetrahedra. In the fifteenth Br1- site, Br1- is bonded in a 2-coordinate geometry to one Ca2+ and two La3+ atoms. In the sixteenth Br1- site, Br1- is bonded to four Ca2+ atoms to form distorted BrCa4 tetrahedra that share corners with eight BrCa3La tetrahedra and edges with three BrCa4 tetrahedra. In the seventeenth Br1- site, Br1- is bonded to three Ca2+ and one La3+ atom to form distorted BrCa3La tetrahedra that share corners with six BrCa2La2 tetrahedra and edges with four BrCa3La tetrahedra. In the eighteenth Br1- site, Br1- is bonded to four Ca2+ atoms to form a mixture of distorted edge and corner-sharing BrCa4 tetrahedra. In the nineteenth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ca2+ and two La3+ atoms. In the twentieth Br1- site, Br1- is bonded to three Ca2+ and one La3+ atom to form distorted BrCa3La tetrahedra that share corners with eight BrCa3La tetrahedra and edges with three BrCa4 tetrahedra. In the twenty-first Br1- site, Br1- is bonded to three Ca2+ and one La3+ atom to form distorted BrCa3La tetrahedra that share corners with nine BrCa3La tetrahedra and edges with three BrCa4 tetrahedra. In the twenty-second Br1- site, Br1- is bonded in a 4-coordinate geometry to three Ca2+ and one La3+ atom. In the twenty-third Br1- site, Br1- is bonded to three Ca2+ and one La3+ atom to form distorted BrCa3La tetrahedra that share corners with seven BrCa2La2 tetrahedra and edges with five BrCa3La tetrahedra. In the twenty-fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two La3+ atoms. In the twenty-fifth Br1- site, Br1- is bonded in a distorted T-shaped geometry to one Ca2+ and two La3+ atoms. In the twenty-sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to two Ca2+ and two La3+ atoms. In the twenty-seventh Br1- site, Br1- is bonded to three Ca2+ and one La3+ atom to form distorted BrCa3La tetrahedra that share corners with eight BrCa2La2 tetrahedra and edges with three BrCa3La tetrahedra. In the twenty-eighth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ca2+ and two La3+ atoms. In the twenty-ninth Br1- site, Br1- is bonded to three Ca2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing BrCa3La tetrahedra. In the thirtieth Br1- site, Br1- is bonded to three Ca2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing BrCa3La tetrahedra. In the thirty-first Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ca2+ and two equivalent La3+ atoms. In the thirty-second Br1- site, Br1- is bonded to four Ca2+ atoms to form BrCa4 tetrahedra that share corners with nine BrCa2La2 tetrahedra and edges with four BrCa3La tetrahedra. In the thirty-third Br1- site, Br1- is bonded in a 4-coordinate geometry to three Ca2+ and one La3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-782009
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; Ca9La5Br33; Br-Ca-La
OSTI Identifier:
1307616
DOI:
https://doi.org/10.17188/1307616

Citation Formats

The Materials Project. Materials Data on Ca9La5Br33 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1307616.
Copy to clipboard
The Materials Project. Materials Data on Ca9La5Br33 by Materials Project. United States. doi:https://doi.org/10.17188/1307616
Copy to clipboard
The Materials Project. 2020. "Materials Data on Ca9La5Br33 by Materials Project". United States. doi:https://doi.org/10.17188/1307616. https://www.osti.gov/servlets/purl/1307616. Pub date:Thu Apr 30 00:00:00 EDT 2020
Copy to clipboard
@article{osti_1307616,
title = {Materials Data on Ca9La5Br33 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca9La5Br33 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Ca–Br bond distances ranging from 3.02–3.54 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ca–Br bond distances ranging from 3.02–3.65 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ca–Br bond distances ranging from 2.91–3.44 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Ca–Br bond distances ranging from 3.01–3.53 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Ca–Br bond distances ranging from 2.92–3.18 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Ca–Br bond distances ranging from 3.14–3.60 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ca–Br bond distances ranging from 3.02–3.62 Å. In the eighth Ca2+ site, Ca2+ is bonded in a distorted pentagonal bipyramidal geometry to seven Br1- atoms. There are a spread of Ca–Br bond distances ranging from 2.92–3.22 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ca–Br bond distances ranging from 3.00–3.52 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 3.00–3.38 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 2.98–3.36 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 3.00–3.23 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 3.02–3.23 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 3.03–3.17 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 Ca2+ and one La3+ atom. In the second Br1- site, Br1- is bonded to two Ca2+ and two La3+ atoms to form a mixture of distorted edge and corner-sharing BrCa2La2 tetrahedra. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one La3+ atom. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to three Ca2+ and one La3+ atom. In the fifth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two La3+ atoms. In the sixth Br1- site, Br1- is bonded to three Ca2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing BrCa3La tetrahedra. In the seventh Br1- site, Br1- is bonded in a distorted T-shaped geometry to one Ca2+ and two La3+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two La3+ atoms. In the ninth Br1- site, Br1- is bonded in a 4-coordinate geometry to three Ca2+ and one La3+ atom. In the tenth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one La3+ atom. In the eleventh Br1- site, Br1- is bonded to two Ca2+ and two equivalent La3+ atoms to form distorted BrCa2La2 tetrahedra that share corners with eight BrCa3La tetrahedra and edges with two BrCa2La2 tetrahedra. In the twelfth Br1- site, Br1- is bonded in a 4-coordinate geometry to three Ca2+ and one La3+ atom. In the thirteenth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two La3+ atoms. In the fourteenth Br1- site, Br1- is bonded to four Ca2+ atoms to form a mixture of edge and corner-sharing BrCa4 tetrahedra. In the fifteenth Br1- site, Br1- is bonded in a 2-coordinate geometry to one Ca2+ and two La3+ atoms. In the sixteenth Br1- site, Br1- is bonded to four Ca2+ atoms to form distorted BrCa4 tetrahedra that share corners with eight BrCa3La tetrahedra and edges with three BrCa4 tetrahedra. In the seventeenth Br1- site, Br1- is bonded to three Ca2+ and one La3+ atom to form distorted BrCa3La tetrahedra that share corners with six BrCa2La2 tetrahedra and edges with four BrCa3La tetrahedra. In the eighteenth Br1- site, Br1- is bonded to four Ca2+ atoms to form a mixture of distorted edge and corner-sharing BrCa4 tetrahedra. In the nineteenth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ca2+ and two La3+ atoms. In the twentieth Br1- site, Br1- is bonded to three Ca2+ and one La3+ atom to form distorted BrCa3La tetrahedra that share corners with eight BrCa3La tetrahedra and edges with three BrCa4 tetrahedra. In the twenty-first Br1- site, Br1- is bonded to three Ca2+ and one La3+ atom to form distorted BrCa3La tetrahedra that share corners with nine BrCa3La tetrahedra and edges with three BrCa4 tetrahedra. In the twenty-second Br1- site, Br1- is bonded in a 4-coordinate geometry to three Ca2+ and one La3+ atom. In the twenty-third Br1- site, Br1- is bonded to three Ca2+ and one La3+ atom to form distorted BrCa3La tetrahedra that share corners with seven BrCa2La2 tetrahedra and edges with five BrCa3La tetrahedra. In the twenty-fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two La3+ atoms. In the twenty-fifth Br1- site, Br1- is bonded in a distorted T-shaped geometry to one Ca2+ and two La3+ atoms. In the twenty-sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to two Ca2+ and two La3+ atoms. In the twenty-seventh Br1- site, Br1- is bonded to three Ca2+ and one La3+ atom to form distorted BrCa3La tetrahedra that share corners with eight BrCa2La2 tetrahedra and edges with three BrCa3La tetrahedra. In the twenty-eighth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ca2+ and two La3+ atoms. In the twenty-ninth Br1- site, Br1- is bonded to three Ca2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing BrCa3La tetrahedra. In the thirtieth Br1- site, Br1- is bonded to three Ca2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing BrCa3La tetrahedra. In the thirty-first Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ca2+ and two equivalent La3+ atoms. In the thirty-second Br1- site, Br1- is bonded to four Ca2+ atoms to form BrCa4 tetrahedra that share corners with nine BrCa2La2 tetrahedra and edges with four BrCa3La tetrahedra. In the thirty-third Br1- site, Br1- is bonded in a 4-coordinate geometry to three Ca2+ and one La3+ atom.},
doi = {10.17188/1307616},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}
Copy to clipboard
Dataset:
View Dataset
DOI: https://doi.org/10.17188/1307616
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Similar records in DOE Data Explorer and OSTI.GOV collections: