Materials Data on BaCaI4 (SG:52) by Materials Project

doi:10.17188/1312108

Title: Materials Data on BaCaI4 (SG:52) 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:: 2016-04-22

Other Number(s):: mp-867676

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; Ba1 Ca1 I4; crystal structure; electronic bandstructure

OSTI Identifier:: 1312108

DOI:: https://doi.org/10.17188/1312108

Citation Formats


                    Materials Data on BaCaI4 (SG:52) by Materials Project.  United States: N. p., 2016. 
        Web.  doi:10.17188/1312108.

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                    Materials Data on BaCaI4 (SG:52) by Materials Project.  United States.  doi:https://doi.org/10.17188/1312108

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                    2016.  
"Materials Data on BaCaI4 (SG:52) by Materials Project".  United States.  doi:https://doi.org/10.17188/1312108.  https://www.osti.gov/servlets/purl/1312108. Pub date:Fri Apr 22 00:00:00 EDT 2016

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@article{osti_1312108,

  title        = {Materials Data on BaCaI4 (SG:52) 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          = {10.17188/1312108},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2016},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1312108

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Materials Data on BaCaI4 by Materials Project

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BaCaI4 is trigonal omega-derived structured and crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one BaCaI4 sheet oriented in the (1, 0, 0) direction. Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share edges with two equivalent BaI6 octahedra and edges with four equivalent CaI6 octahedra. There are four shorter (3.46 Å) and two longer (3.49 Å) Ba–I bond lengths. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share edges with two equivalent CaI6 octahedra and edges with four equivalent BaI6 octahedra. There are two shortermore »« less
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