Materials Data on ZrCuH8(O2F3)2 by Materials Project

doi:10.17188/1287144

Title: Materials Data on ZrCuH8(O2F3)2 by Materials Project

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Abstract

ZrCuH8(O2F3)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two ZrCuH8(O2F3)2 ribbons oriented in the (1, 0, 1) direction. Zr4+ is bonded to six F1- atoms to form ZrF6 octahedra that share corners with two equivalent CuO4F2 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Zr–F bond distances ranging from 2.01–2.06 Å. Cu2+ is bonded to four O2- and two equivalent F1- atoms to form CuO4F2 octahedra that share corners with two equivalent ZrF6 octahedra. The corner-sharing octahedral tilt angles are 20°. There is two shorter (1.98 Å) and two longer (2.00 Å) Cu–O bond length. Both Cu–F bond lengths are 2.34 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bondmore »« less

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-720299

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; ZrCuH8(O2F3)2; Cu-F-H-O-Zr

OSTI Identifier:: 1287144

DOI:: https://doi.org/10.17188/1287144

Citation Formats


                    The Materials Project. Materials Data on ZrCuH8(O2F3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1287144.

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                    The Materials Project. Materials Data on ZrCuH8(O2F3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1287144

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                    The Materials Project. 2020.  
"Materials Data on ZrCuH8(O2F3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1287144.  https://www.osti.gov/servlets/purl/1287144. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1287144,

  title        = {Materials Data on ZrCuH8(O2F3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZrCuH8(O2F3)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two ZrCuH8(O2F3)2 ribbons oriented in the (1, 0, 1) direction. Zr4+ is bonded to six F1- atoms to form ZrF6 octahedra that share corners with two equivalent CuO4F2 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Zr–F bond distances ranging from 2.01–2.06 Å. Cu2+ is bonded to four O2- and two equivalent F1- atoms to form CuO4F2 octahedra that share corners with two equivalent ZrF6 octahedra. The corner-sharing octahedral tilt angles are 20°. There is two shorter (1.98 Å) and two longer (2.00 Å) Cu–O bond length. Both Cu–F bond lengths are 2.34 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Cu2+ atom.},

  doi          = {10.17188/1287144},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1287144

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