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Title: Materials Data on Ce5C2Cl9 by Materials Project

Abstract

Ce5C2Cl9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to one C3- and six Cl1- atoms. The Ce–C bond length is 2.34 Å. There are a spread of Ce–Cl bond distances ranging from 2.83–3.01 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to two C3- and seven Cl1- atoms. There are one shorter (2.40 Å) and one longer (2.46 Å) Ce–C bond lengths. There are a spread of Ce–Cl bond distances ranging from 2.93–3.38 Å. In the third Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to two C3- and five Cl1- atoms. There are one shorter (2.43 Å) and one longer (2.47 Å) Ce–C bond lengths. There are a spread of Ce–Cl bond distances ranging from 2.84–3.13 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to two C3- and six Cl1- atoms. There are one shorter (2.41 Å) and one longer (2.47 Å) Ce–C bond lengths. There are a spread of Ce–Cl bond distances ranging from 2.85–3.26 Å. In the fifth Ce3+ site, Ce3+ is bonded inmore » a 8-coordinate geometry to one C3- and seven Cl1- atoms. The Ce–C bond length is 2.38 Å. There are a spread of Ce–Cl bond distances ranging from 2.83–3.28 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 1.49 Å. In the second C3- site, C3- is bonded in a 5-coordinate geometry to four Ce3+ and one C3- atom. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ce3+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Ce3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Ce3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a trigonal planar geometry to three Ce3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ce3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted linear geometry to four Ce3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to four Ce3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-627409
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; Ce5C2Cl9; C-Ce-Cl
OSTI Identifier:
1278881
DOI:
10.17188/1278881

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ce5C2Cl9 by Materials Project. United States: N. p., 2013. Web. doi:10.17188/1278881.
Persson, Kristin, & Project, Materials. Materials Data on Ce5C2Cl9 by Materials Project. United States. doi:10.17188/1278881.
Persson, Kristin, and Project, Materials. 2013. "Materials Data on Ce5C2Cl9 by Materials Project". United States. doi:10.17188/1278881. https://www.osti.gov/servlets/purl/1278881. Pub date:Fri Jun 14 00:00:00 EDT 2013
@article{osti_1278881,
title = {Materials Data on Ce5C2Cl9 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ce5C2Cl9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to one C3- and six Cl1- atoms. The Ce–C bond length is 2.34 Å. There are a spread of Ce–Cl bond distances ranging from 2.83–3.01 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to two C3- and seven Cl1- atoms. There are one shorter (2.40 Å) and one longer (2.46 Å) Ce–C bond lengths. There are a spread of Ce–Cl bond distances ranging from 2.93–3.38 Å. In the third Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to two C3- and five Cl1- atoms. There are one shorter (2.43 Å) and one longer (2.47 Å) Ce–C bond lengths. There are a spread of Ce–Cl bond distances ranging from 2.84–3.13 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to two C3- and six Cl1- atoms. There are one shorter (2.41 Å) and one longer (2.47 Å) Ce–C bond lengths. There are a spread of Ce–Cl bond distances ranging from 2.85–3.26 Å. In the fifth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to one C3- and seven Cl1- atoms. The Ce–C bond length is 2.38 Å. There are a spread of Ce–Cl bond distances ranging from 2.83–3.28 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 1.49 Å. In the second C3- site, C3- is bonded in a 5-coordinate geometry to four Ce3+ and one C3- atom. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ce3+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Ce3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Ce3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a trigonal planar geometry to three Ce3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ce3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted linear geometry to four Ce3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to four Ce3+ atoms.},
doi = {10.17188/1278881},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2013},
month = {6}
}

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