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Title: Materials Data on Ce5C2Br9 by Materials Project

Abstract

Ce5C2Br9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to two C3- and six Br1- atoms. There are one shorter (2.47 Å) and one longer (2.48 Å) Ce–C bond lengths. There are a spread of Ce–Br bond distances ranging from 3.03–3.37 Å. In the second Ce3+ site, Ce3+ is bonded to one C3- and six Br1- atoms to form distorted corner-sharing CeCBr6 pentagonal bipyramids. The Ce–C bond length is 2.29 Å. There are a spread of Ce–Br bond distances ranging from 3.08–3.39 Å. In the third Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to two C3- and seven Br1- atoms. There are one shorter (2.41 Å) and one longer (2.53 Å) Ce–C bond lengths. There are a spread of Ce–Br bond distances ranging from 2.91–3.32 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to one C3- and seven Br1- atoms. The Ce–C bond length is 2.34 Å. There are a spread of Ce–Br bond distances ranging from 2.96–3.61 Å. There are two inequivalent C3- sites. In the first C3- site, C3- ismore » bonded in a 5-coordinate geometry to four Ce3+ and one C3- atom. The C–C bond length is 1.45 Å. In the second C3- site, C3- is bonded in a 5-coordinate geometry to four Ce3+ and one C3- atom. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to three Ce3+ atoms. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Ce3+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to four Ce3+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted see-saw-like geometry to four Ce3+ atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ce3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-623670
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; Ce5C2Br9; Br-C-Ce
OSTI Identifier:
1278214
DOI:
10.17188/1278214

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ce5C2Br9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278214.
Persson, Kristin, & Project, Materials. Materials Data on Ce5C2Br9 by Materials Project. United States. doi:10.17188/1278214.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ce5C2Br9 by Materials Project". United States. doi:10.17188/1278214. https://www.osti.gov/servlets/purl/1278214. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1278214,
title = {Materials Data on Ce5C2Br9 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ce5C2Br9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to two C3- and six Br1- atoms. There are one shorter (2.47 Å) and one longer (2.48 Å) Ce–C bond lengths. There are a spread of Ce–Br bond distances ranging from 3.03–3.37 Å. In the second Ce3+ site, Ce3+ is bonded to one C3- and six Br1- atoms to form distorted corner-sharing CeCBr6 pentagonal bipyramids. The Ce–C bond length is 2.29 Å. There are a spread of Ce–Br bond distances ranging from 3.08–3.39 Å. In the third Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to two C3- and seven Br1- atoms. There are one shorter (2.41 Å) and one longer (2.53 Å) Ce–C bond lengths. There are a spread of Ce–Br bond distances ranging from 2.91–3.32 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to one C3- and seven Br1- atoms. The Ce–C bond length is 2.34 Å. There are a spread of Ce–Br bond distances ranging from 2.96–3.61 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 5-coordinate geometry to four Ce3+ and one C3- atom. The C–C bond length is 1.45 Å. In the second C3- site, C3- is bonded in a 5-coordinate geometry to four Ce3+ and one C3- atom. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to three Ce3+ atoms. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Ce3+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to four Ce3+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted see-saw-like geometry to four Ce3+ atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ce3+ atoms.},
doi = {10.17188/1278214},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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