Materials Data on Ca3PN by Materials Project

doi:10.17188/1188403

Title: Materials Data on Ca3PN by Materials Project

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Abstract

Ca3PN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca2+ is bonded in a linear geometry to four equivalent P3- and two equivalent N3- atoms. All Ca–P bond lengths are 3.34 Å. Both Ca–N bond lengths are 2.36 Å. P3- is bonded to twelve equivalent Ca2+ atoms to form PCa12 cuboctahedra that share corners with twelve equivalent PCa12 cuboctahedra, faces with six equivalent PCa12 cuboctahedra, and faces with eight equivalent NCa6 octahedra. N3- is bonded to six equivalent Ca2+ atoms to form NCa6 octahedra that share corners with six equivalent NCa6 octahedra and faces with eight equivalent PCa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:: The Materials Project

Publication Date:: 2017-05-11

Other Number(s):: mp-11824

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; Ca3PN; Ca-N-P

OSTI Identifier:: 1188403

DOI:: https://doi.org/10.17188/1188403

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                    The Materials Project. Materials Data on Ca3PN by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1188403.

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                    The Materials Project. Materials Data on Ca3PN by Materials Project.  United States.  doi:https://doi.org/10.17188/1188403

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                    The Materials Project. 2017.  
"Materials Data on Ca3PN by Materials Project".  United States.  doi:https://doi.org/10.17188/1188403.  https://www.osti.gov/servlets/purl/1188403. Pub date:Thu May 11 00:00:00 EDT 2017

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@article{osti_1188403,

  title        = {Materials Data on Ca3PN by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca3PN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca2+ is bonded in a linear geometry to four equivalent P3- and two equivalent N3- atoms. All Ca–P bond lengths are 3.34 Å. Both Ca–N bond lengths are 2.36 Å. P3- is bonded to twelve equivalent Ca2+ atoms to form PCa12 cuboctahedra that share corners with twelve equivalent PCa12 cuboctahedra, faces with six equivalent PCa12 cuboctahedra, and faces with eight equivalent NCa6 octahedra. N3- is bonded to six equivalent Ca2+ atoms to form NCa6 octahedra that share corners with six equivalent NCa6 octahedra and faces with eight equivalent PCa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1188403},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1188403

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