Materials Data on RbFe(MoO4)2 (SG:147) by Materials Project

doi:10.17188/1280567

Title: Materials Data on RbFe(MoO4)2 (SG:147) 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:: Wed Jul 09 04:00:00 UTC 2014

Other Number(s):: mp-645665

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; Fe-Mo-O-Rb; Fe1 Mo2 O8 Rb1; ICSD-245666; crystal structure; electronic bandstructure

OSTI Identifier:: 1280567

DOI:: https://doi.org/10.17188/1280567

Citation Formats


                    Materials Data on RbFe(MoO4)2 (SG:147) by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1280567.

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                    Materials Data on RbFe(MoO4)2 (SG:147) by Materials Project.  United States.  doi:https://doi.org/10.17188/1280567

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                    2014.  
"Materials Data on RbFe(MoO4)2 (SG:147) by Materials Project".  United States.  doi:https://doi.org/10.17188/1280567.  https://www.osti.gov/servlets/purl/1280567. Pub date:Wed Jul 09 04:00:00 UTC 2014

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@article{osti_1280567,

  title        = {Materials Data on RbFe(MoO4)2 (SG:147) 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          = {10.17188/1280567},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 09 04:00:00 UTC 2014},

  month        = {Wed Jul 09 04:00:00 UTC 2014}

}

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DOI: https://doi.org/10.17188/1280567

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Materials Data on RbFe(MoO4)2 by Materials Project

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RbFe(MoO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent MoO4 tetrahedra, and faces with two equivalent FeO6 octahedra. There are six shorter (3.19 Å) and six longer (3.37 Å) Rb–O bond lengths. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent FeO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.75 Å) and three longermore »« less
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