Materials Data on Ca3N2 by Materials Project

doi:10.17188/1189415

Title: Materials Data on Ca3N2 by Materials Project

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Abstract

Ca3N2 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two Ca2N sheets oriented in the (0, 0, 1) direction and two CaN sheets oriented in the (0, 0, 1) direction. In each Ca2N sheet, Ca2+ is bonded in a 3-coordinate geometry to three equivalent N3- atoms. All Ca–N bond lengths are 2.52 Å. N3- is bonded to six equivalent Ca2+ atoms to form distorted edge-sharing NCa6 octahedra. In each CaN sheet, Ca2+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Ca–N bond lengths are 2.25 Å. N3- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms.

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-13148

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:: 1189415

DOI:: https://doi.org/10.17188/1189415

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                    The Materials Project. Materials Data on Ca3N2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1189415.

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                    The Materials Project. Materials Data on Ca3N2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1189415

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                    The Materials Project. 2020.  
"Materials Data on Ca3N2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1189415.  https://www.osti.gov/servlets/purl/1189415. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1189415,

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

  author       = {The Materials Project},

  abstractNote = {Ca3N2 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two Ca2N sheets oriented in the (0, 0, 1) direction and two CaN sheets oriented in the (0, 0, 1) direction. In each Ca2N sheet, Ca2+ is bonded in a 3-coordinate geometry to three equivalent N3- atoms. All Ca–N bond lengths are 2.52 Å. N3- is bonded to six equivalent Ca2+ atoms to form distorted edge-sharing NCa6 octahedra. In each CaN sheet, Ca2+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Ca–N bond lengths are 2.25 Å. N3- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms.},

  doi          = {10.17188/1189415},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1189415

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