Materials Data on Ca3N2 by Materials Project

doi:10.17188/1308105

Title: Materials Data on Ca3N2 by Materials Project

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Abstract

Ca3N2 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Ca2+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing CaN4 trigonal pyramids. There are one shorter (2.46 Å) and three longer (2.47 Å) Ca–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six equivalent Ca2+ atoms to form a mixture of distorted corner and edge-sharing NCa6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. In the second N3- site, N3- is bonded to six equivalent Ca2+ atoms to form a mixture of corner and edge-sharing NCa6 octahedra. The corner-sharing octahedral tilt angles are 54°.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-844

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; Ca3N2; Ca-N

OSTI Identifier:: 1308105

DOI:: https://doi.org/10.17188/1308105

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                    The Materials Project. Materials Data on Ca3N2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1308105.

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                    The Materials Project. Materials Data on Ca3N2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1308105

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                    The Materials Project. 2020.  
"Materials Data on Ca3N2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1308105.  https://www.osti.gov/servlets/purl/1308105. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1308105,

  title        = {Materials Data on Ca3N2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca3N2 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Ca2+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing CaN4 trigonal pyramids. There are one shorter (2.46 Å) and three longer (2.47 Å) Ca–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six equivalent Ca2+ atoms to form a mixture of distorted corner and edge-sharing NCa6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. In the second N3- site, N3- is bonded to six equivalent Ca2+ atoms to form a mixture of corner and edge-sharing NCa6 octahedra. The corner-sharing octahedral tilt angles are 54°.},

  doi          = {10.17188/1308105},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1308105

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