Materials Data on AlCoNF6 by Materials Project

doi:10.17188/1662898

Title: Materials Data on AlCoNF6 by Materials Project

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Abstract

(CoAlF6)2N2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional and consists of four ammonia molecules and one CoAlF6 framework. In the CoAlF6 framework, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CoF6 octahedra and corners with four equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 40–45°. There is four shorter (1.92 Å) and two longer (1.94 Å) Co–F bond length. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra and corners with four equivalent CoF6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. All Al–F bond lengths are 1.83 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Co2+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Co2+ and one Al3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1229178

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; AlCoNF6; Al-Co-F-N

OSTI Identifier:: 1662898

DOI:: https://doi.org/10.17188/1662898

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                    The Materials Project. Materials Data on AlCoNF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1662898.

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                    The Materials Project. Materials Data on AlCoNF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1662898

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                    The Materials Project. 2020.  
"Materials Data on AlCoNF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1662898.  https://www.osti.gov/servlets/purl/1662898. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1662898,

  title        = {Materials Data on AlCoNF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(CoAlF6)2N2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional and consists of four ammonia molecules and one CoAlF6 framework. In the CoAlF6 framework, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CoF6 octahedra and corners with four equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 40–45°. There is four shorter (1.92 Å) and two longer (1.94 Å) Co–F bond length. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra and corners with four equivalent CoF6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. All Al–F bond lengths are 1.83 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Co2+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Co2+ and one Al3+ atom.},

  doi          = {10.17188/1662898},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1662898

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