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

doi:10.17188/1272486

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:: 2014-07-09

Other Number(s):: mp-565372

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; ICSD-23313; Li-Mo-O-Y; Li1 Mo2 O8 Y1; crystal structure; electronic bandstructure

OSTI Identifier:: 1272486

DOI:: https://doi.org/10.17188/1272486

Citation Formats


                    Materials Data on LiY(MoO4)2 (SG:2) by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1272486.

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                    Materials Data on LiY(MoO4)2 (SG:2) by Materials Project.  United States.  doi:https://doi.org/10.17188/1272486

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                    2014.  
"Materials Data on LiY(MoO4)2 (SG:2) by Materials Project".  United States.  doi:https://doi.org/10.17188/1272486.  https://www.osti.gov/servlets/purl/1272486. Pub date:Wed Jul 09 00:00:00 EDT 2014

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@article{osti_1272486,

  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          = {10.17188/1272486},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2014},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1272486

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

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Materials Data on LiY(MoO4)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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