Materials Data on PrTl(MoO4)2 (SG:126) by Materials Project

doi:10.17188/1194782

Title: Materials Data on PrTl(MoO4)2 (SG:126) 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:: 2014-11-01

Other Number(s):: mp-19579

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; crystal structure; electronic bandstructure; ICSD-152176; Mo-O-Pr-Tl; Mo2 O8 Pr1 Tl1

OSTI Identifier:: 1194782

DOI:: https://doi.org/10.17188/1194782

Citation Formats


                    Materials Data on PrTl(MoO4)2 (SG:126) by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1194782.

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                    Materials Data on PrTl(MoO4)2 (SG:126) by Materials Project.  United States.  doi:https://doi.org/10.17188/1194782

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                    2014.  
"Materials Data on PrTl(MoO4)2 (SG:126) by Materials Project".  United States.  doi:https://doi.org/10.17188/1194782.  https://www.osti.gov/servlets/purl/1194782. Pub date:Sat Nov 01 20:00:00 EDT 2014

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@article{osti_1194782,

  title        = {Materials Data on PrTl(MoO4)2 (SG:126) 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          = {10.17188/1194782},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2014},

  month        = {11}

}

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DOI: https://doi.org/10.17188/1194782

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Materials Data on PrTl(MoO4)2 by Materials Project

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TlPr(MoO4)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.64 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.85–3.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120more »« less
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