Materials Data on Ce3S2O3 by Materials Project

doi:10.17188/1262869

Title: Materials Data on Ce3S2O3 by Materials Project

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Abstract

Ce3S2O3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ce+3.33+ sites. In the first Ce+3.33+ site, Ce+3.33+ is bonded in a 7-coordinate geometry to three equivalent S2- and four O2- atoms. There are two shorter (2.95 Å) and one longer (2.97 Å) Ce–S bond lengths. There are a spread of Ce–O bond distances ranging from 2.26–2.40 Å. In the second Ce+3.33+ site, Ce+3.33+ is bonded in a 7-coordinate geometry to three S2- and four O2- atoms. There are one shorter (2.82 Å) and two longer (3.04 Å) Ce–S bond lengths. There are a spread of Ce–O bond distances ranging from 2.20–2.43 Å. In the third Ce+3.33+ site, Ce+3.33+ 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 2.96–3.07 Å. There are one shorter (2.30 Å) and two longer (2.42 Å) Ce–O bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Ce+3.33+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Ce+3.33+ atoms. There are three inequivalent O2- sites. In themore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-510277

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; Ce3S2O3; Ce-O-S

OSTI Identifier:: 1262869

DOI:: https://doi.org/10.17188/1262869

Citation Formats


                    The Materials Project. Materials Data on Ce3S2O3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1262869.

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                    The Materials Project. Materials Data on Ce3S2O3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1262869

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                    The Materials Project. 2020.  
"Materials Data on Ce3S2O3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1262869.  https://www.osti.gov/servlets/purl/1262869. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1262869,

  title        = {Materials Data on Ce3S2O3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ce3S2O3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ce+3.33+ sites. In the first Ce+3.33+ site, Ce+3.33+ is bonded in a 7-coordinate geometry to three equivalent S2- and four O2- atoms. There are two shorter (2.95 Å) and one longer (2.97 Å) Ce–S bond lengths. There are a spread of Ce–O bond distances ranging from 2.26–2.40 Å. In the second Ce+3.33+ site, Ce+3.33+ is bonded in a 7-coordinate geometry to three S2- and four O2- atoms. There are one shorter (2.82 Å) and two longer (3.04 Å) Ce–S bond lengths. There are a spread of Ce–O bond distances ranging from 2.20–2.43 Å. In the third Ce+3.33+ site, Ce+3.33+ 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 2.96–3.07 Å. There are one shorter (2.30 Å) and two longer (2.42 Å) Ce–O bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Ce+3.33+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Ce+3.33+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce+3.33+ atoms to form a mixture of distorted corner and edge-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to four Ce+3.33+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ce+3.33+ atoms.},

  doi          = {10.17188/1262869},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1262869

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