Materials Data on Ba2CaI6 by Materials Project

doi:10.17188/1312300

Title: Materials Data on Ba2CaI6 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:: 2017-05-11

Other Number(s):: mp-867953

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; Ba-Ca-I; Ba2CaI6; crystal structure

OSTI Identifier:: 1312300

DOI:: https://doi.org/10.17188/1312300

Citation Formats


                    Materials Data on Ba2CaI6 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1312300.

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                    Materials Data on Ba2CaI6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1312300

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                    2017.  
"Materials Data on Ba2CaI6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1312300.  https://www.osti.gov/servlets/purl/1312300. Pub date:Thu May 11 00:00:00 EDT 2017

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@article{osti_1312300,

  title        = {Materials Data on Ba2CaI6 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          = {10.17188/1312300},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1312300

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Materials Data on Ba2CaI6 by Materials Project

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Ba2CaI6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent I1- atoms to form BaI6 octahedra that share corners with six equivalent CaI6 octahedra and edges with three equivalent BaI6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ba–I bond lengths are 3.47 Å. Ca2+ is bonded to six equivalent I1- atoms to form CaI6 octahedra that share corners with twelve equivalent BaI6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ca–I bond lengths are 3.20 Å. I1- is bonded in a 3-coordinate geometrymore »« less
Materials Data on Ba2CaI6 by Materials Project

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Materials Data on Ba2CaI6 by Materials Project

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Ba2CaI6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with four equivalent BaI6 octahedra, corners with four equivalent CaI6 octahedra, an edgeedge with one BaI6 octahedra, and an edgeedge with one CaI6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are two shorter (3.47 Å) and four longer (3.48 Å) Ba–I bond lengths. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with eight equivalent BaI6 octahedra and edges with two equivalentmore »« less
Materials Data on Ba2CaI6 by Materials Project

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