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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 6-coordinate geometry to one C3- and five Cl1- atoms. The Ce–C bond length is 2.37 Å. There are a spread of Ce–Cl bond distances ranging from 2.86–3.29 Å. In the second Ce3+ site, Ce3+ is bonded to two C3- and five Cl1- atoms to form distorted corner-sharing CeC2Cl5 pentagonal bipyramids. There are one shorter (2.43 Å) and one longer (2.50 Å) Ce–C bond lengths. There are a spread of Ce–Cl bond distances ranging from 2.94–3.13 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to two C3- and six Cl1- atoms. There are one shorter (2.45 Å) and one longer (2.49 Å) Ce–C bond lengths. There are a spread of Ce–Cl bond distances ranging from 2.93–3.49 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 (2.45 Å) and one longer (2.51 Å) Ce–C bond lengths. There are a spread of Ce–Cl bond distances ranging from 2.90–3.37 Å. In the fifth Ce3+ site, Ce3+more » is bonded in a 7-coordinate geometry to one C3- and six Cl1- atoms. The Ce–C bond length is 2.39 Å. There are a spread of Ce–Cl bond distances ranging from 2.77–3.28 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 1.48 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 4-coordinate geometry to four Ce3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Ce3+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two 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 distorted see-saw-like geometry to four Ce3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Ce3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted trigonal pyramidal geometry to four 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 square co-planar geometry to four Ce3+ atoms. In the tenth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ce3+ atoms.« less

Publication Date:
Other Number(s):
mp-657985
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:
1281370
DOI:
https://doi.org/10.17188/1281370

Citation Formats

The Materials Project. Materials Data on Ce5C2Cl9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281370.
The Materials Project. Materials Data on Ce5C2Cl9 by Materials Project. United States. doi:https://doi.org/10.17188/1281370
The Materials Project. 2020. "Materials Data on Ce5C2Cl9 by Materials Project". United States. doi:https://doi.org/10.17188/1281370. https://www.osti.gov/servlets/purl/1281370. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1281370,
title = {Materials Data on Ce5C2Cl9 by Materials Project},
author = {The Materials Project},
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 6-coordinate geometry to one C3- and five Cl1- atoms. The Ce–C bond length is 2.37 Å. There are a spread of Ce–Cl bond distances ranging from 2.86–3.29 Å. In the second Ce3+ site, Ce3+ is bonded to two C3- and five Cl1- atoms to form distorted corner-sharing CeC2Cl5 pentagonal bipyramids. There are one shorter (2.43 Å) and one longer (2.50 Å) Ce–C bond lengths. There are a spread of Ce–Cl bond distances ranging from 2.94–3.13 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to two C3- and six Cl1- atoms. There are one shorter (2.45 Å) and one longer (2.49 Å) Ce–C bond lengths. There are a spread of Ce–Cl bond distances ranging from 2.93–3.49 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 (2.45 Å) and one longer (2.51 Å) Ce–C bond lengths. There are a spread of Ce–Cl bond distances ranging from 2.90–3.37 Å. In the fifth Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to one C3- and six Cl1- atoms. The Ce–C bond length is 2.39 Å. There are a spread of Ce–Cl bond distances ranging from 2.77–3.28 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 1.48 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 4-coordinate geometry to four Ce3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Ce3+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two 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 distorted see-saw-like geometry to four Ce3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Ce3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted trigonal pyramidal geometry to four 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 square co-planar geometry to four Ce3+ atoms. In the tenth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ce3+ atoms.},
doi = {10.17188/1281370},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}