Materials Data on Ce2Fe2S5 by Materials Project

doi:10.17188/1724834

Title: Materials Data on Ce2Fe2S5 by Materials Project

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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 »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1214220

DOE Contract Number:: AC02-05CH11231; EDCBEE

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)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Ce2Fe2S5; Ce-Fe-S

OSTI Identifier:: 1724834

DOI:: https://doi.org/10.17188/1724834

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                    The Materials Project. Materials Data on Ce2Fe2S5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1724834.

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                    The Materials Project. Materials Data on Ce2Fe2S5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1724834

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                    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

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@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}

}

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DOI: https://doi.org/10.17188/1724834

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