Materials Data on Ba2SrI6 by Materials Project

doi:10.17188/1289289

Title: Materials Data on Ba2SrI6 by Materials Project

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Abstract

Ba2SrI6 is zeta iron carbide-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 SrI6 octahedra and edges with three equivalent BaI6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Ba–I bond lengths are 3.47 Å. Sr2+ is bonded to six equivalent I1- atoms to form SrI6 octahedra that share corners with twelve equivalent BaI6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Sr–I bond lengths are 3.34 Å. I1- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and one Sr2+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-754196

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Ba2SrI6; Ba-I-Sr

OSTI Identifier:: 1289289

DOI:: https://doi.org/10.17188/1289289

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                    The Materials Project. Materials Data on Ba2SrI6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289289.

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                    The Materials Project. Materials Data on Ba2SrI6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289289

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                    The Materials Project. 2020.  
"Materials Data on Ba2SrI6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289289.  https://www.osti.gov/servlets/purl/1289289. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1289289,

  title        = {Materials Data on Ba2SrI6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2SrI6 is zeta iron carbide-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 SrI6 octahedra and edges with three equivalent BaI6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Ba–I bond lengths are 3.47 Å. Sr2+ is bonded to six equivalent I1- atoms to form SrI6 octahedra that share corners with twelve equivalent BaI6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Sr–I bond lengths are 3.34 Å. I1- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and one Sr2+ atom.},

  doi          = {10.17188/1289289},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1289289

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