Materials Data on CdNF3 by Materials Project

doi:10.17188/1748728

Title: Materials Data on CdNF3 by Materials Project

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Abstract

CdNF3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded to six F1- atoms to form corner-sharing CdF6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are two shorter (2.16 Å) and four longer (2.37 Å) Cd–F bond lengths. N1+ is bonded in a bent 150 degrees geometry to two equivalent F1- atoms. Both N–F bond lengths are 1.76 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cd2+ and one N1+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cd2+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1105795

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; CdNF3; Cd-F-N

OSTI Identifier:: 1748728

DOI:: https://doi.org/10.17188/1748728

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                    The Materials Project. Materials Data on CdNF3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1748728.

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                    The Materials Project. Materials Data on CdNF3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1748728

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                    The Materials Project. 2020.  
"Materials Data on CdNF3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1748728.  https://www.osti.gov/servlets/purl/1748728. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1748728,

  title        = {Materials Data on CdNF3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CdNF3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded to six F1- atoms to form corner-sharing CdF6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are two shorter (2.16 Å) and four longer (2.37 Å) Cd–F bond lengths. N1+ is bonded in a bent 150 degrees geometry to two equivalent F1- atoms. Both N–F bond lengths are 1.76 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cd2+ and one N1+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cd2+ atoms.},

  doi          = {10.17188/1748728},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1748728

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