Materials Data on CeHSO5 by Materials Project

doi:10.17188/1262956

Title: Materials Data on CeHSO5 by Materials Project

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Abstract

CeHSO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.41–2.84 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to three equivalent Ce3+ and one H1+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-510452

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; CeHSO5; Ce-H-O-S

OSTI Identifier:: 1262956

DOI:: https://doi.org/10.17188/1262956

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                    The Materials Project. Materials Data on CeHSO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1262956.

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                    The Materials Project. Materials Data on CeHSO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1262956

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                    The Materials Project. 2020.  
"Materials Data on CeHSO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1262956.  https://www.osti.gov/servlets/purl/1262956. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1262956,

  title        = {Materials Data on CeHSO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CeHSO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.41–2.84 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to three equivalent Ce3+ and one H1+ atom.},

  doi          = {10.17188/1262956},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1262956

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