Materials Data on Co(N2Cl)3 by Materials Project

doi:10.17188/1740400

Title: Materials Data on Co(N2Cl)3 by Materials Project

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Abstract

Co(N2Cl)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Co3+ is bonded to six equivalent N atoms to form CoN6 octahedra that share corners with six equivalent ClN6 octahedra and faces with eight equivalent ClN12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–N bond lengths are 1.79 Å. N is bonded in a distorted single-bond geometry to one Co3+ and five Cl1- atoms. There are one shorter (2.24 Å) and four longer (2.86 Å) N–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to twelve equivalent N atoms to form ClN12 cuboctahedra that share corners with twelve equivalent ClN12 cuboctahedra, faces with six equivalent ClN12 cuboctahedra, faces with four equivalent CoN6 octahedra, and faces with four equivalent ClN6 octahedra. In the second Cl1- site, Cl1- is bonded to six equivalent N atoms to form ClN6 octahedra that share corners with six equivalent CoN6 octahedra and faces with eight equivalent ClN12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1080142

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; Co(N2Cl)3; Cl-Co-N

OSTI Identifier:: 1740400

DOI:: https://doi.org/10.17188/1740400

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                    The Materials Project. Materials Data on Co(N2Cl)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1740400.

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                    The Materials Project. Materials Data on Co(N2Cl)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1740400

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                    The Materials Project. 2020.  
"Materials Data on Co(N2Cl)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1740400.  https://www.osti.gov/servlets/purl/1740400. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1740400,

  title        = {Materials Data on Co(N2Cl)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Co(N2Cl)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Co3+ is bonded to six equivalent N atoms to form CoN6 octahedra that share corners with six equivalent ClN6 octahedra and faces with eight equivalent ClN12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–N bond lengths are 1.79 Å. N is bonded in a distorted single-bond geometry to one Co3+ and five Cl1- atoms. There are one shorter (2.24 Å) and four longer (2.86 Å) N–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to twelve equivalent N atoms to form ClN12 cuboctahedra that share corners with twelve equivalent ClN12 cuboctahedra, faces with six equivalent ClN12 cuboctahedra, faces with four equivalent CoN6 octahedra, and faces with four equivalent ClN6 octahedra. In the second Cl1- site, Cl1- is bonded to six equivalent N atoms to form ClN6 octahedra that share corners with six equivalent CoN6 octahedra and faces with eight equivalent ClN12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1740400},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1740400

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