Materials Data on Ca2NF by Materials Project

doi:10.17188/1206611

Title: Materials Data on Ca2NF by Materials Project

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Abstract

Ca2NF is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to three equivalent N3- and three equivalent F1- atoms to form a mixture of corner and edge-sharing CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are one shorter (2.37 Å) and two longer (2.47 Å) Ca–N bond lengths. There are two shorter (2.47 Å) and one longer (2.83 Å) Ca–F bond lengths. N3- is bonded to six equivalent Ca2+ atoms to form NCa6 octahedra that share corners with two equivalent FCa6 octahedra, corners with four equivalent NCa6 octahedra, edges with four equivalent NCa6 octahedra, and edges with eight equivalent FCa6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. F1- is bonded to six equivalent Ca2+ atoms to form FCa6 octahedra that share corners with two equivalent NCa6 octahedra, corners with four equivalent FCa6 octahedra, edges with four equivalent FCa6 octahedra, and edges with eight equivalent NCa6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°.

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-33588

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; Ca2NF; Ca-F-N

OSTI Identifier:: 1206611

DOI:: https://doi.org/10.17188/1206611

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                    The Materials Project. Materials Data on Ca2NF by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1206611.

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                    The Materials Project. Materials Data on Ca2NF by Materials Project.  United States.  doi:https://doi.org/10.17188/1206611

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                    The Materials Project. 2020.  
"Materials Data on Ca2NF by Materials Project".  United States.  doi:https://doi.org/10.17188/1206611.  https://www.osti.gov/servlets/purl/1206611. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1206611,

  title        = {Materials Data on Ca2NF by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2NF is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to three equivalent N3- and three equivalent F1- atoms to form a mixture of corner and edge-sharing CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are one shorter (2.37 Å) and two longer (2.47 Å) Ca–N bond lengths. There are two shorter (2.47 Å) and one longer (2.83 Å) Ca–F bond lengths. N3- is bonded to six equivalent Ca2+ atoms to form NCa6 octahedra that share corners with two equivalent FCa6 octahedra, corners with four equivalent NCa6 octahedra, edges with four equivalent NCa6 octahedra, and edges with eight equivalent FCa6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. F1- is bonded to six equivalent Ca2+ atoms to form FCa6 octahedra that share corners with two equivalent NCa6 octahedra, corners with four equivalent FCa6 octahedra, edges with four equivalent FCa6 octahedra, and edges with eight equivalent NCa6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°.},

  doi          = {10.17188/1206611},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1206611

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