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Title: Materials Data on LaCeSbS5Br by Materials Project

Abstract

CeLaSbS5Br crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ce3+ is bonded in a 10-coordinate geometry to seven S2- and three equivalent Br1- atoms. There are a spread of Ce–S bond distances ranging from 2.93–3.11 Å. There are two shorter (3.39 Å) and one longer (3.40 Å) Ce–Br bond lengths. La3+ is bonded in a 9-coordinate geometry to eight S2- and one Br1- atom. There are a spread of La–S bond distances ranging from 3.01–3.05 Å. The La–Br bond length is 3.10 Å. Sb5+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.44–3.10 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ce3+, two equivalent La3+, and one S2- atom to form distorted SLa2CeS tetrahedra that share corners with two equivalent SLa2CeS tetrahedra and corners with five equivalent SLa2CeSb trigonal pyramids. The S–S bond length is 2.09 Å. In the second S2- site, S2- is bonded to one Ce3+, two equivalent La3+, and one Sb5+ atom to form distorted SLa2CeSb trigonal pyramids that share corners with five equivalent SLa2CeS tetrahedra and corners with two equivalentmore » SLa2CeSb trigonal pyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ce3+, one Sb5+, and one Br1- atom. The S–Br bond length is 3.21 Å. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Ce3+, two equivalent La3+, and one S2- atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Ce3+, two equivalent La3+, and two equivalent Sb5+ atoms. Br1- is bonded in a 1-coordinate geometry to three equivalent Ce3+, one La3+, and one S2- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1223297
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; LaCeSbS5Br; Br-Ce-La-S-Sb
OSTI Identifier:
1738533
DOI:
https://doi.org/10.17188/1738533

Citation Formats

The Materials Project. Materials Data on LaCeSbS5Br by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738533.
The Materials Project. Materials Data on LaCeSbS5Br by Materials Project. United States. doi:https://doi.org/10.17188/1738533
The Materials Project. 2020. "Materials Data on LaCeSbS5Br by Materials Project". United States. doi:https://doi.org/10.17188/1738533. https://www.osti.gov/servlets/purl/1738533. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1738533,
title = {Materials Data on LaCeSbS5Br by Materials Project},
author = {The Materials Project},
abstractNote = {CeLaSbS5Br crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ce3+ is bonded in a 10-coordinate geometry to seven S2- and three equivalent Br1- atoms. There are a spread of Ce–S bond distances ranging from 2.93–3.11 Å. There are two shorter (3.39 Å) and one longer (3.40 Å) Ce–Br bond lengths. La3+ is bonded in a 9-coordinate geometry to eight S2- and one Br1- atom. There are a spread of La–S bond distances ranging from 3.01–3.05 Å. The La–Br bond length is 3.10 Å. Sb5+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.44–3.10 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ce3+, two equivalent La3+, and one S2- atom to form distorted SLa2CeS tetrahedra that share corners with two equivalent SLa2CeS tetrahedra and corners with five equivalent SLa2CeSb trigonal pyramids. The S–S bond length is 2.09 Å. In the second S2- site, S2- is bonded to one Ce3+, two equivalent La3+, and one Sb5+ atom to form distorted SLa2CeSb trigonal pyramids that share corners with five equivalent SLa2CeS tetrahedra and corners with two equivalent SLa2CeSb trigonal pyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ce3+, one Sb5+, and one Br1- atom. The S–Br bond length is 3.21 Å. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Ce3+, two equivalent La3+, and one S2- atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Ce3+, two equivalent La3+, and two equivalent Sb5+ atoms. Br1- is bonded in a 1-coordinate geometry to three equivalent Ce3+, one La3+, and one S2- atom.},
doi = {10.17188/1738533},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}