Materials Data on Ca2NCl by Materials Project

doi:10.17188/1199097

Title: Materials Data on Ca2NCl by Materials Project

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Abstract

Ca2NCl is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to three equivalent N3- and three equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing CaN3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–N bond lengths are 2.45 Å. All Ca–Cl bond lengths are 2.97 Å. N3- is bonded to six equivalent Ca2+ atoms to form NCa6 octahedra that share corners with six equivalent ClCa6 octahedra, edges with six equivalent NCa6 octahedra, and edges with six equivalent ClCa6 octahedra. The corner-sharing octahedral tilt angles are 14°. Cl1- is bonded to six equivalent Ca2+ atoms to form distorted ClCa6 octahedra that share corners with six equivalent NCa6 octahedra, edges with six equivalent NCa6 octahedra, and edges with six equivalent ClCa6 octahedra. The corner-sharing octahedral tilt angles are 14°.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-22936

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; Ca2NCl; Ca-Cl-N

OSTI Identifier:: 1199097

DOI:: https://doi.org/10.17188/1199097

Citation Formats


                    The Materials Project. Materials Data on Ca2NCl by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199097.

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                    The Materials Project. Materials Data on Ca2NCl by Materials Project.  United States.  doi:https://doi.org/10.17188/1199097

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                    The Materials Project. 2020.  
"Materials Data on Ca2NCl by Materials Project".  United States.  doi:https://doi.org/10.17188/1199097.  https://www.osti.gov/servlets/purl/1199097. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1199097,

  title        = {Materials Data on Ca2NCl by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2NCl is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to three equivalent N3- and three equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing CaN3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–N bond lengths are 2.45 Å. All Ca–Cl bond lengths are 2.97 Å. N3- is bonded to six equivalent Ca2+ atoms to form NCa6 octahedra that share corners with six equivalent ClCa6 octahedra, edges with six equivalent NCa6 octahedra, and edges with six equivalent ClCa6 octahedra. The corner-sharing octahedral tilt angles are 14°. Cl1- is bonded to six equivalent Ca2+ atoms to form distorted ClCa6 octahedra that share corners with six equivalent NCa6 octahedra, edges with six equivalent NCa6 octahedra, and edges with six equivalent ClCa6 octahedra. The corner-sharing octahedral tilt angles are 14°.},

  doi          = {10.17188/1199097},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1199097

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