Materials Data on Ce4S3O4 by Materials Project

doi:10.17188/1195157

Title: Materials Data on Ce4S3O4 by Materials Project

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Abstract

Ce4S3O4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ce+3.50+ sites. In the first Ce+3.50+ site, Ce+3.50+ is bonded in a 3-coordinate geometry to five S2- and three O2- atoms. There are a spread of Ce–S bond distances ranging from 2.97–3.07 Å. There are one shorter (2.28 Å) and two longer (2.38 Å) Ce–O bond lengths. In the second Ce+3.50+ site, Ce+3.50+ is bonded in a 7-coordinate geometry to three S2- and four O2- atoms. There are one shorter (2.84 Å) and two longer (2.99 Å) Ce–S bond lengths. There are a spread of Ce–O bond distances ranging from 2.20–2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Ce+3.50+ atoms. In the second S2- site, S2- is bonded in a 12-coordinate geometry to six Ce+3.50+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ce+3.50+ atoms. In the second O2- site, O2- is bonded to four Ce+3.50+ atoms to form a mixture of distorted edge and corner-sharing OCe4 tetrahedra.

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-19976

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; Ce4S3O4; Ce-O-S

OSTI Identifier:: 1195157

DOI:: https://doi.org/10.17188/1195157

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                    The Materials Project. Materials Data on Ce4S3O4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1195157.

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                    The Materials Project. Materials Data on Ce4S3O4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1195157

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                    The Materials Project. 2020.  
"Materials Data on Ce4S3O4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1195157.  https://www.osti.gov/servlets/purl/1195157. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1195157,

  title        = {Materials Data on Ce4S3O4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ce4S3O4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ce+3.50+ sites. In the first Ce+3.50+ site, Ce+3.50+ is bonded in a 3-coordinate geometry to five S2- and three O2- atoms. There are a spread of Ce–S bond distances ranging from 2.97–3.07 Å. There are one shorter (2.28 Å) and two longer (2.38 Å) Ce–O bond lengths. In the second Ce+3.50+ site, Ce+3.50+ is bonded in a 7-coordinate geometry to three S2- and four O2- atoms. There are one shorter (2.84 Å) and two longer (2.99 Å) Ce–S bond lengths. There are a spread of Ce–O bond distances ranging from 2.20–2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Ce+3.50+ atoms. In the second S2- site, S2- is bonded in a 12-coordinate geometry to six Ce+3.50+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ce+3.50+ atoms. In the second O2- site, O2- is bonded to four Ce+3.50+ atoms to form a mixture of distorted edge and corner-sharing OCe4 tetrahedra.},

  doi          = {10.17188/1195157},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1195157

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