Materials Data on Ba6In2NF by Materials Project

doi:10.17188/1317068

Title: Materials Data on Ba6In2NF by Materials Project

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Abstract

Ba6In2NF is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded in a linear geometry to four equivalent In, one N, and one F atom. All Ba–In bond lengths are 3.99 Å. The Ba–N bond length is 2.72 Å. The Ba–F bond length is 2.91 Å. In is bonded to twelve equivalent Ba atoms to form InBa12 cuboctahedra that share corners with twelve equivalent InBa12 cuboctahedra, faces with six equivalent InBa12 cuboctahedra, faces with four equivalent NBa6 octahedra, and faces with four equivalent FBa6 octahedra. N is bonded to six equivalent Ba atoms to form NBa6 octahedra that share corners with six equivalent FBa6 octahedra and faces with eight equivalent InBa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. F is bonded to six equivalent Ba atoms to form FBa6 octahedra that share corners with six equivalent NBa6 octahedra and faces with eight equivalent InBa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-996942

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; Ba6In2NF; Ba-F-In-N

OSTI Identifier:: 1317068

DOI:: https://doi.org/10.17188/1317068

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                    The Materials Project. Materials Data on Ba6In2NF by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1317068.

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                    The Materials Project. Materials Data on Ba6In2NF by Materials Project.  United States.  doi:https://doi.org/10.17188/1317068

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                    The Materials Project. 2020.  
"Materials Data on Ba6In2NF by Materials Project".  United States.  doi:https://doi.org/10.17188/1317068.  https://www.osti.gov/servlets/purl/1317068. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1317068,

  title        = {Materials Data on Ba6In2NF by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba6In2NF is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded in a linear geometry to four equivalent In, one N, and one F atom. All Ba–In bond lengths are 3.99 Å. The Ba–N bond length is 2.72 Å. The Ba–F bond length is 2.91 Å. In is bonded to twelve equivalent Ba atoms to form InBa12 cuboctahedra that share corners with twelve equivalent InBa12 cuboctahedra, faces with six equivalent InBa12 cuboctahedra, faces with four equivalent NBa6 octahedra, and faces with four equivalent FBa6 octahedra. N is bonded to six equivalent Ba atoms to form NBa6 octahedra that share corners with six equivalent FBa6 octahedra and faces with eight equivalent InBa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. F is bonded to six equivalent Ba atoms to form FBa6 octahedra that share corners with six equivalent NBa6 octahedra and faces with eight equivalent InBa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1317068},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1317068

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