Materials Data on NaCe(MoO4)2 by Materials Project

doi:10.17188/1673012

Title: Materials Data on NaCe(MoO4)2 by Materials Project

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Abstract

NaCe(MoO4)2 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.53 Å) and four longer (2.61 Å) Na–O bond lengths. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.53 Å) Ce–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ce3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ce3+, and one Mo6+ atom.

Publication Date:: 2020-05-02

Other Number(s):: mp-1221085

DOE Contract Number:: AC02-05CH11231;

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Ce-Mo-Na-O; crystal structure; NaCe(MoO4)2

OSTI Identifier:: 1673012

DOI:: https://doi.org/10.17188/1673012

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                    Materials Data on NaCe(MoO4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1673012.

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                    Materials Data on NaCe(MoO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1673012

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                    2020.  
"Materials Data on NaCe(MoO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1673012.  https://www.osti.gov/servlets/purl/1673012. Pub date:Sat May 02 20:00:00 EDT 2020

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@article{osti_1673012,

  title        = {Materials Data on NaCe(MoO4)2 by Materials Project},

  
  abstractNote = {NaCe(MoO4)2 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.53 Å) and four longer (2.61 Å) Na–O bond lengths. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.53 Å) Ce–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ce3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ce3+, and one Mo6+ atom.},

  doi          = {10.17188/1673012},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1673012

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