Materials Data on Tb2(MoO4)3 (SG:32) by Materials Project

doi:10.17188/1194740

Title: Materials Data on Tb2(MoO4)3 (SG:32) by Materials Project

Dataset
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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:: Sun Nov 02 00:00:00 EDT 2014

Other Number(s):: mp-19534

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-200857; ICSD-200858; Mo-O-Tb; Mo3 O12 Tb2; crystal structure; electronic bandstructure

OSTI Identifier:: 1194740

DOI:: https://doi.org/10.17188/1194740

Citation Formats


                    Materials Data on Tb2(MoO4)3 (SG:32) by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1194740.

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                    Materials Data on Tb2(MoO4)3 (SG:32) by Materials Project.  United States.  doi:https://doi.org/10.17188/1194740

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                    2014.  
"Materials Data on Tb2(MoO4)3 (SG:32) by Materials Project".  United States.  doi:https://doi.org/10.17188/1194740.  https://www.osti.gov/servlets/purl/1194740. Pub date:Sun Nov 02 00:00:00 EDT 2014

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@article{osti_1194740,

  title        = {Materials Data on Tb2(MoO4)3 (SG:32) 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          = {10.17188/1194740},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun Nov 02 00:00:00 EDT 2014},

  month        = {Sun Nov 02 00:00:00 EDT 2014}

}

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DOI: https://doi.org/10.17188/1194740

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Materials Data on Tb2(MoO4)3 by Materials Project

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Tb2(MoO4)3 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Tb3+ is bonded to seven O2- atoms to form distorted TbO7 hexagonal pyramids that share corners with seven MoO4 tetrahedra and an edgeedge with one TbO7 hexagonal pyramid. There are a spread of Tb–O bond distances ranging from 2.26–2.45 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five equivalent TbO7 hexagonal pyramids. There is three shorter (1.78 Å) and one longer (1.84 Å) Mo–O bond length. In the secondmore »« less
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