Materials Data on CuO2F by Materials Project

doi:10.17188/1317162

Title: Materials Data on CuO2F by Materials Project

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Abstract

CuO2F crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cu is bonded to three O and three equivalent F atoms to form a mixture of edge and corner-sharing CuO3F3 octahedra. The corner-sharing octahedral tilt angles are 50°. There are one shorter (1.95 Å) and two longer (2.07 Å) Cu–O bond lengths. There are one shorter (2.00 Å) and two longer (2.11 Å) Cu–F bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu and one O atom. The O–O bond length is 1.31 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom. F is bonded in a distorted trigonal planar geometry to three equivalent Cu atoms.

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-997044

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; CuO2F; Cu-F-O

OSTI Identifier:: 1317162

DOI:: https://doi.org/10.17188/1317162

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                    The Materials Project. Materials Data on CuO2F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1317162.

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                    The Materials Project. Materials Data on CuO2F by Materials Project.  United States.  doi:https://doi.org/10.17188/1317162

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                    The Materials Project. 2020.  
"Materials Data on CuO2F by Materials Project".  United States.  doi:https://doi.org/10.17188/1317162.  https://www.osti.gov/servlets/purl/1317162. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1317162,

  title        = {Materials Data on CuO2F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuO2F crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cu is bonded to three O and three equivalent F atoms to form a mixture of edge and corner-sharing CuO3F3 octahedra. The corner-sharing octahedral tilt angles are 50°. There are one shorter (1.95 Å) and two longer (2.07 Å) Cu–O bond lengths. There are one shorter (2.00 Å) and two longer (2.11 Å) Cu–F bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu and one O atom. The O–O bond length is 1.31 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom. F is bonded in a distorted trigonal planar geometry to three equivalent Cu atoms.},

  doi          = {10.17188/1317162},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1317162

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