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Title: Materials Data on Ce9Sb16Cl3 by Materials Project

Abstract

Ce9Sb16Cl3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine Sb+1.50- atoms. There are a spread of Ce–Sb bond distances ranging from 3.23–3.34 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine Sb+1.50- atoms. There are a spread of Ce–Sb bond distances ranging from 3.20–3.48 Å. In the third Ce3+ site, Ce3+ is bonded in a 3-coordinate geometry to six Sb+1.50- and three equivalent Cl1- atoms. There are a spread of Ce–Sb bond distances ranging from 3.30–3.50 Å. There are two shorter (2.89 Å) and one longer (2.96 Å) Ce–Cl bond lengths. There are six inequivalent Sb+1.50- sites. In the first Sb+1.50- site, Sb+1.50- is bonded to six equivalent Ce3+ atoms to form distorted face-sharing SbCe6 pentagonal pyramids. In the second Sb+1.50- site, Sb+1.50- is bonded in a 7-coordinate geometry to five Ce3+ and two equivalent Sb+1.50- atoms. Both Sb–Sb bond lengths are 3.18 Å. In the third Sb+1.50- site, Sb+1.50- is bonded in a 7-coordinate geometry to five Ce3+ and two equivalent Sb+1.50- atoms. Both Sb–Sb bond lengths are 3.12 Å.more » In the fourth Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to four Ce3+ and four Sb+1.50- atoms. There are two shorter (3.07 Å) and two longer (3.12 Å) Sb–Sb bond lengths. In the fifth Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to four Ce3+ and four Sb+1.50- atoms. In the sixth Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to four Ce3+ and four Sb+1.50- atoms. Cl1- is bonded in a trigonal non-coplanar geometry to three equivalent Ce3+ atoms.« less

Publication Date:
Other Number(s):
mp-567514
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; Ce9Sb16Cl3; Ce-Cl-Sb
OSTI Identifier:
1273907
DOI:
10.17188/1273907

Citation Formats

The Materials Project. Materials Data on Ce9Sb16Cl3 by Materials Project. United States: N. p., 2015. Web. doi:10.17188/1273907.
The Materials Project. Materials Data on Ce9Sb16Cl3 by Materials Project. United States. doi:10.17188/1273907.
The Materials Project. 2015. "Materials Data on Ce9Sb16Cl3 by Materials Project". United States. doi:10.17188/1273907. https://www.osti.gov/servlets/purl/1273907. Pub date:Mon Mar 23 00:00:00 EDT 2015
@article{osti_1273907,
title = {Materials Data on Ce9Sb16Cl3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ce9Sb16Cl3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine Sb+1.50- atoms. There are a spread of Ce–Sb bond distances ranging from 3.23–3.34 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine Sb+1.50- atoms. There are a spread of Ce–Sb bond distances ranging from 3.20–3.48 Å. In the third Ce3+ site, Ce3+ is bonded in a 3-coordinate geometry to six Sb+1.50- and three equivalent Cl1- atoms. There are a spread of Ce–Sb bond distances ranging from 3.30–3.50 Å. There are two shorter (2.89 Å) and one longer (2.96 Å) Ce–Cl bond lengths. There are six inequivalent Sb+1.50- sites. In the first Sb+1.50- site, Sb+1.50- is bonded to six equivalent Ce3+ atoms to form distorted face-sharing SbCe6 pentagonal pyramids. In the second Sb+1.50- site, Sb+1.50- is bonded in a 7-coordinate geometry to five Ce3+ and two equivalent Sb+1.50- atoms. Both Sb–Sb bond lengths are 3.18 Å. In the third Sb+1.50- site, Sb+1.50- is bonded in a 7-coordinate geometry to five Ce3+ and two equivalent Sb+1.50- atoms. Both Sb–Sb bond lengths are 3.12 Å. In the fourth Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to four Ce3+ and four Sb+1.50- atoms. There are two shorter (3.07 Å) and two longer (3.12 Å) Sb–Sb bond lengths. In the fifth Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to four Ce3+ and four Sb+1.50- atoms. In the sixth Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to four Ce3+ and four Sb+1.50- atoms. Cl1- is bonded in a trigonal non-coplanar geometry to three equivalent Ce3+ atoms.},
doi = {10.17188/1273907},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2015},
month = {3}
}

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