Materials Data on Ce2ZrO6 by Materials Project

doi:10.17188/1740558

Title: Materials Data on Ce2ZrO6 by Materials Project

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Abstract

Ce2ZrO6 is Fluorite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are seven shorter (2.35 Å) and one longer (2.40 Å) Ce–O bond lengths. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.18 Å) and six longer (2.29 Å) Zr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ce4+ and three equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OCeZr3 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Ce4+ and one Zr4+ atom to form a mixture of edge and corner-sharing OCe3Zr tetrahedra. In the third O2- site, O2- is bonded to four equivalent Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCeZr3 tetrahedra and edges with six OCe3Zr tetrahedra.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1226797

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:: 1740558

DOI:: https://doi.org/10.17188/1740558

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                    The Materials Project. Materials Data on Ce2ZrO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1740558.

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                    The Materials Project. Materials Data on Ce2ZrO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1740558

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                    The Materials Project. 2020.  
"Materials Data on Ce2ZrO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1740558.  https://www.osti.gov/servlets/purl/1740558. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1740558,

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

  author       = {The Materials Project},

  abstractNote = {Ce2ZrO6 is Fluorite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are seven shorter (2.35 Å) and one longer (2.40 Å) Ce–O bond lengths. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.18 Å) and six longer (2.29 Å) Zr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ce4+ and three equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OCeZr3 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Ce4+ and one Zr4+ atom to form a mixture of edge and corner-sharing OCe3Zr tetrahedra. In the third O2- site, O2- is bonded to four equivalent Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCeZr3 tetrahedra and edges with six OCe3Zr tetrahedra.},

  doi          = {10.17188/1740558},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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