Materials Data on ZrCu(O2F3)2 by Materials Project

doi:10.17188/1718858

Title: Materials Data on ZrCu(O2F3)2 by Materials Project

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Abstract

ZrCu(O2F3)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two ZrCu(O2F3)2 ribbons oriented in the (1, 0, 1) direction. Zr is bonded to six F atoms to form ZrF6 octahedra that share corners with two equivalent CuO4F2 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Zr–F bond distances ranging from 2.02–2.08 Å. Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with two equivalent ZrF6 octahedra. The corner-sharing octahedral tilt angles are 17°. All Cu–O bond lengths are 1.80 Å. Both Cu–F bond lengths are 2.36 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cu atom. In the second O site, O is bonded in a single-bond geometry to one Cu atom. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Zr atom. In the second F site, F is bonded in a single-bond geometry to one Zr atom. In the third F site, F is bonded in a distorted linear geometry to one Zr andmore » one Cu atom.« less

Authors:: The Materials Project

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

Other Number(s):: mp-1207536

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; ZrCu(O2F3)2; Cu-F-O-Zr

OSTI Identifier:: 1718858

DOI:: https://doi.org/10.17188/1718858

Citation Formats


                    The Materials Project. Materials Data on ZrCu(O2F3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1718858.

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                    The Materials Project. Materials Data on ZrCu(O2F3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1718858

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                    The Materials Project. 2020.  
"Materials Data on ZrCu(O2F3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1718858.  https://www.osti.gov/servlets/purl/1718858. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1718858,

  title        = {Materials Data on ZrCu(O2F3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZrCu(O2F3)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two ZrCu(O2F3)2 ribbons oriented in the (1, 0, 1) direction. Zr is bonded to six F atoms to form ZrF6 octahedra that share corners with two equivalent CuO4F2 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Zr–F bond distances ranging from 2.02–2.08 Å. Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with two equivalent ZrF6 octahedra. The corner-sharing octahedral tilt angles are 17°. All Cu–O bond lengths are 1.80 Å. Both Cu–F bond lengths are 2.36 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cu atom. In the second O site, O is bonded in a single-bond geometry to one Cu atom. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Zr atom. In the second F site, F is bonded in a single-bond geometry to one Zr atom. In the third F site, F is bonded in a distorted linear geometry to one Zr and one Cu atom.},

  doi          = {10.17188/1718858},

  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/10.17188/1718858

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