Materials Data on Ce2ZrO6 by Materials Project

doi:10.17188/1691095

Title: Materials Data on Ce2ZrO6 by Materials Project

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Abstract

Ce2ZrO6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.37 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.26–2.50 Å. In the third Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.26–2.47 Å. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.44 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ce4+ and one Zr4+ atom to form distorted OCe3Zr tetrahedra that share corners with sixteen OCe3Zr tetrahedra and edges with six OCe2Zr2 tetrahedra. In the second O2- site, O2- is bonded to two Ce4+ and two equivalent Zr4+ atoms to form distorted OCe2Zr2 tetrahedra that share corners with sixteen OCe3Zr tetrahedra and edges with sixmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1226925

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; Ce2ZrO6; Ce-O-Zr

OSTI Identifier:: 1691095

DOI:: https://doi.org/10.17188/1691095

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                    The Materials Project. Materials Data on Ce2ZrO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1691095.

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                    The Materials Project. Materials Data on Ce2ZrO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1691095

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                    The Materials Project. 2020.  
"Materials Data on Ce2ZrO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1691095.  https://www.osti.gov/servlets/purl/1691095. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1691095,

  title        = {Materials Data on Ce2ZrO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ce2ZrO6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.37 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.26–2.50 Å. In the third Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.26–2.47 Å. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.44 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ce4+ and one Zr4+ atom to form distorted OCe3Zr tetrahedra that share corners with sixteen OCe3Zr tetrahedra and edges with six OCe2Zr2 tetrahedra. In the second O2- site, O2- is bonded to two Ce4+ and two equivalent Zr4+ atoms to form distorted OCe2Zr2 tetrahedra that share corners with sixteen OCe3Zr tetrahedra and edges with six OCe2Zr2 tetrahedra. In the third O2- site, O2- is bonded to three Ce4+ and one Zr4+ atom to form OCe3Zr tetrahedra that share corners with sixteen OCe3Zr tetrahedra and edges with six OCe2Zr2 tetrahedra. In the fourth O2- site, O2- is bonded to three Ce4+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OCe3Zr tetrahedra. In the fifth O2- site, O2- is bonded to two Ce4+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OCe2Zr2 tetrahedra. In the sixth O2- site, O2- is bonded to three Ce4+ and one Zr4+ atom to form a mixture of edge and corner-sharing OCe3Zr tetrahedra.},

  doi          = {10.17188/1691095},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1691095

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