Materials Data on Ca6In2NF by Materials Project

doi:10.17188/1316796

Title: Materials Data on Ca6In2NF by Materials Project

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Abstract

Ca6In2NF is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a linear geometry to four equivalent In, one N, and one F atom. All Ca–In bond lengths are 3.52 Å. The Ca–N bond length is 2.39 Å. The Ca–F bond length is 2.59 Å. In is bonded to twelve equivalent Ca atoms to form InCa12 cuboctahedra that share corners with twelve equivalent InCa12 cuboctahedra, faces with six equivalent InCa12 cuboctahedra, faces with four equivalent NCa6 octahedra, and faces with four equivalent FCa6 octahedra. N is bonded to six equivalent Ca atoms to form NCa6 octahedra that share corners with six equivalent FCa6 octahedra and faces with eight equivalent InCa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. F is bonded to six equivalent Ca atoms to form FCa6 octahedra that share corners with six equivalent NCa6 octahedra and faces with eight equivalent InCa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-989404

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; Ca6In2NF; Ca-F-In-N

OSTI Identifier:: 1316796

DOI:: https://doi.org/10.17188/1316796

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                    The Materials Project. Materials Data on Ca6In2NF by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1316796.

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                    The Materials Project. Materials Data on Ca6In2NF by Materials Project.  United States.  doi:https://doi.org/10.17188/1316796

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                    The Materials Project. 2020.  
"Materials Data on Ca6In2NF by Materials Project".  United States.  doi:https://doi.org/10.17188/1316796.  https://www.osti.gov/servlets/purl/1316796. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1316796,

  title        = {Materials Data on Ca6In2NF by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca6In2NF is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a linear geometry to four equivalent In, one N, and one F atom. All Ca–In bond lengths are 3.52 Å. The Ca–N bond length is 2.39 Å. The Ca–F bond length is 2.59 Å. In is bonded to twelve equivalent Ca atoms to form InCa12 cuboctahedra that share corners with twelve equivalent InCa12 cuboctahedra, faces with six equivalent InCa12 cuboctahedra, faces with four equivalent NCa6 octahedra, and faces with four equivalent FCa6 octahedra. N is bonded to six equivalent Ca atoms to form NCa6 octahedra that share corners with six equivalent FCa6 octahedra and faces with eight equivalent InCa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. F is bonded to six equivalent Ca atoms to form FCa6 octahedra that share corners with six equivalent NCa6 octahedra and faces with eight equivalent InCa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1316796},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1316796

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