Materials Data on CaAs2F12 by Materials Project

doi:10.17188/1732945

Title: Materials Data on CaAs2F12 by Materials Project

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Abstract

Ca(AsF6)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Ca(AsF6)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to twelve F1- atoms to form CaF12 cuboctahedra that share corners with four equivalent CaF12 cuboctahedra and faces with four equivalent AsF6 octahedra. There are eight shorter (2.64 Å) and four longer (2.69 Å) Ca–F bond lengths. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share faces with two equivalent CaF12 cuboctahedra. There are a spread of As–F bond distances ranging from 1.72–1.83 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one As5+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1213993

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; CaAs2F12; As-Ca-F

OSTI Identifier:: 1732945

DOI:: https://doi.org/10.17188/1732945

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                    The Materials Project. Materials Data on CaAs2F12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1732945.

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                    The Materials Project. Materials Data on CaAs2F12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1732945

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                    The Materials Project. 2020.  
"Materials Data on CaAs2F12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1732945.  https://www.osti.gov/servlets/purl/1732945. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1732945,

  title        = {Materials Data on CaAs2F12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca(AsF6)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Ca(AsF6)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to twelve F1- atoms to form CaF12 cuboctahedra that share corners with four equivalent CaF12 cuboctahedra and faces with four equivalent AsF6 octahedra. There are eight shorter (2.64 Å) and four longer (2.69 Å) Ca–F bond lengths. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share faces with two equivalent CaF12 cuboctahedra. There are a spread of As–F bond distances ranging from 1.72–1.83 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one As5+ atom.},

  doi          = {10.17188/1732945},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1732945

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