Materials Data on Ce4ZrO10 by Materials Project

doi:10.17188/1651607

Title: Materials Data on Ce4ZrO10 by Materials Project

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Abstract

Ce4ZrO10 is Fluorite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.36 Å) Ce–O bond lengths. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ce–O bond lengths are 2.35 Å. Zr4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Zr–O bond lengths are 2.28 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OCe2Zr2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the third O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra.

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-1226760

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; Ce4ZrO10; Ce-O-Zr

OSTI Identifier:: 1651607

DOI:: https://doi.org/10.17188/1651607

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                    The Materials Project. Materials Data on Ce4ZrO10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1651607.

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                    The Materials Project. Materials Data on Ce4ZrO10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1651607

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                    The Materials Project. 2020.  
"Materials Data on Ce4ZrO10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1651607.  https://www.osti.gov/servlets/purl/1651607. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1651607,

  title        = {Materials Data on Ce4ZrO10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ce4ZrO10 is Fluorite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.36 Å) Ce–O bond lengths. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ce–O bond lengths are 2.35 Å. Zr4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Zr–O bond lengths are 2.28 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OCe2Zr2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the third O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra.},

  doi          = {10.17188/1651607},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1651607

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