Materials Data on LiY(MoO4)2 (SG:2) by Materials Project

doi:10.17188/1311562

Title: Materials Data on LiY(MoO4)2 (SG:2) by Materials Project

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Abstract

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Publication Date:: 2016-02-04

Other Number(s):: mp-866387

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; Li-Mo-O-Y; Li1 Mo2 O8 Y1; crystal structure; electronic bandstructure

OSTI Identifier:: 1311562

DOI:: https://doi.org/10.17188/1311562

Citation Formats


                    Materials Data on LiY(MoO4)2 (SG:2) by Materials Project.  United States: N. p., 2016. 
        Web.  doi:10.17188/1311562.

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                    Materials Data on LiY(MoO4)2 (SG:2) by Materials Project.  United States.  doi:https://doi.org/10.17188/1311562

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                    2016.  
"Materials Data on LiY(MoO4)2 (SG:2) by Materials Project".  United States.  doi:https://doi.org/10.17188/1311562.  https://www.osti.gov/servlets/purl/1311562. Pub date:Thu Feb 04 04:00:00 UTC 2016

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@article{osti_1311562,

  title        = {Materials Data on LiY(MoO4)2 (SG:2) by Materials Project},

  
  abstractNote = {Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations},

  doi          = {10.17188/1311562},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2016},

  month        = {2}

}

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DOI: https://doi.org/10.17188/1311562

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Materials Data on LiY(MoO4)2 (SG:2) by Materials Project

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LiYMo2O8 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.45 Å) Li–O bond lengths. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.39 Å) Y–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+more »« less
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