Materials Data on CuAsF7 by Materials Project

doi:10.17188/1205527

Title: Materials Data on CuAsF7 by Materials Project

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Abstract

CuAsF7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra and corners with four equivalent AsF6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are two shorter (1.87 Å) and four longer (2.18 Å) Cu–F bond lengths. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with four equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.74 Å) and four longer (1.80 Å) As–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cu2+ atoms. 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 bent 150 degrees geometry to one Cu2+ and one As5+ atom.

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-31237

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; CuAsF7; As-Cu-F

OSTI Identifier:: 1205527

DOI:: https://doi.org/10.17188/1205527

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                    The Materials Project. Materials Data on CuAsF7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1205527.

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                    The Materials Project. Materials Data on CuAsF7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1205527

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                    The Materials Project. 2020.  
"Materials Data on CuAsF7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1205527.  https://www.osti.gov/servlets/purl/1205527. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1205527,

  title        = {Materials Data on CuAsF7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuAsF7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra and corners with four equivalent AsF6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are two shorter (1.87 Å) and four longer (2.18 Å) Cu–F bond lengths. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with four equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.74 Å) and four longer (1.80 Å) As–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cu2+ atoms. 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 bent 150 degrees geometry to one Cu2+ and one As5+ atom.},

  doi          = {10.17188/1205527},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1205527

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