Materials Data on BaCa2I6 by Materials Project

doi:10.17188/1290695

Title: Materials Data on BaCa2I6 by Materials Project

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Abstract

BaCa2I6 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 twelve equivalent CaI6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ba–I bond lengths are 3.50 Å. Ca2+ is bonded to six equivalent I1- atoms to form CaI6 octahedra that share corners with six equivalent BaI6 octahedra and edges with three equivalent CaI6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ca–I bond lengths are 3.15 Å. I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Ca2+ atoms.

Publication Date:: 2020-07-20

Other Number(s):: mp-757074

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; BaCa2I6; crystal structure

OSTI Identifier:: 1290695

DOI:: https://doi.org/10.17188/1290695

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                    Materials Data on BaCa2I6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290695.

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                    Materials Data on BaCa2I6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1290695

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                    2020.  
"Materials Data on BaCa2I6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1290695.  https://www.osti.gov/servlets/purl/1290695. Pub date:Mon Jul 20 04:00:00 UTC 2020

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@article{osti_1290695,

  title        = {Materials Data on BaCa2I6 by Materials Project},

  
  abstractNote = {BaCa2I6 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 twelve equivalent CaI6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ba–I bond lengths are 3.50 Å. Ca2+ is bonded to six equivalent I1- atoms to form CaI6 octahedra that share corners with six equivalent BaI6 octahedra and edges with three equivalent CaI6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ca–I bond lengths are 3.15 Å. I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Ca2+ atoms.},

  doi          = {10.17188/1290695},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1290695

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