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Title: Materials Data on Ce3Si2S8Br by Materials Project

Abstract

Ce3Si2S8Br crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to eight S2- and one Br1- atom. There are a spread of Ce–S bond distances ranging from 2.90–3.32 Å. The Ce–Br bond length is 3.11 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to eight S2- and one Br1- atom. There are a spread of Ce–S bond distances ranging from 2.93–3.12 Å. The Ce–Br bond length is 3.38 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.14 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ce3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom.more » Br1- is bonded in a 1-coordinate geometry to three Ce3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-669378
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; Ce3Si2S8Br; Br-Ce-S-Si
OSTI Identifier:
1281602
DOI:
10.17188/1281602

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ce3Si2S8Br by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1281602.
Persson, Kristin, & Project, Materials. Materials Data on Ce3Si2S8Br by Materials Project. United States. doi:10.17188/1281602.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on Ce3Si2S8Br by Materials Project". United States. doi:10.17188/1281602. https://www.osti.gov/servlets/purl/1281602. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1281602,
title = {Materials Data on Ce3Si2S8Br by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ce3Si2S8Br crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to eight S2- and one Br1- atom. There are a spread of Ce–S bond distances ranging from 2.90–3.32 Å. The Ce–Br bond length is 3.11 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to eight S2- and one Br1- atom. There are a spread of Ce–S bond distances ranging from 2.93–3.12 Å. The Ce–Br bond length is 3.38 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.14 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ce3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. Br1- is bonded in a 1-coordinate geometry to three Ce3+ atoms.},
doi = {10.17188/1281602},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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