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Title: Materials Data on Ce2Fe2S5 by Materials Project

Abstract

Ce2Fe2S5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.86–2.98 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.89–2.99 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five S2- atoms to form distorted FeS5 trigonal bipyramids that share corners with two equivalent FeS5 trigonal bipyramids and faces with two equivalent FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.29–2.62 Å. In the second Fe2+ site, Fe2+ is bonded to six S2- atoms to form distorted FeS6 octahedra that share edges with two equivalent FeS6 octahedra and faces with two equivalent FeS5 trigonal bipyramids. There are a spread of Fe–S bond distances ranging from 2.53–2.60 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two Ce3+ and three Fe2+ atoms. In the second S2-more » site, S2- is bonded to four Ce3+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing SCe4Fe trigonal bipyramids. In the third S2- site, S2- is bonded to four Ce3+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing SCe4Fe square pyramids. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Ce3+ and three Fe2+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to three Ce3+ and three Fe2+ atoms.« less

Publication Date:
Other Number(s):
mp-1214220
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; Ce2Fe2S5; Ce-Fe-S
OSTI Identifier:
1724834
DOI:
https://doi.org/10.17188/1724834

Citation Formats

The Materials Project. Materials Data on Ce2Fe2S5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1724834.
The Materials Project. Materials Data on Ce2Fe2S5 by Materials Project. United States. doi:https://doi.org/10.17188/1724834
The Materials Project. 2020. "Materials Data on Ce2Fe2S5 by Materials Project". United States. doi:https://doi.org/10.17188/1724834. https://www.osti.gov/servlets/purl/1724834. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1724834,
title = {Materials Data on Ce2Fe2S5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ce2Fe2S5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.86–2.98 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.89–2.99 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five S2- atoms to form distorted FeS5 trigonal bipyramids that share corners with two equivalent FeS5 trigonal bipyramids and faces with two equivalent FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.29–2.62 Å. In the second Fe2+ site, Fe2+ is bonded to six S2- atoms to form distorted FeS6 octahedra that share edges with two equivalent FeS6 octahedra and faces with two equivalent FeS5 trigonal bipyramids. There are a spread of Fe–S bond distances ranging from 2.53–2.60 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two Ce3+ and three Fe2+ atoms. In the second S2- site, S2- is bonded to four Ce3+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing SCe4Fe trigonal bipyramids. In the third S2- site, S2- is bonded to four Ce3+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing SCe4Fe square pyramids. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Ce3+ and three Fe2+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to three Ce3+ and three Fe2+ atoms.},
doi = {10.17188/1724834},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}