Materials Data on ZrO3F5 by Materials Project

doi:10.17188/1672748

Title: Materials Data on ZrO3F5 by Materials Project

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Abstract

(ZrF5)2(O2)3 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of eight trioxidane molecules and two ZrF5 sheets oriented in the (0, 0, 1) direction. In each ZrF5 sheet, Zr is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Zr–F bond distances ranging from 1.99–2.22 Å. There are five inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. 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 single-bond geometry to one Zr atom. In the fourth F site, F is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the fifth F site, F is bonded in a bent 120 degrees geometry to two equivalent Zr atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1199395

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; ZrO3F5; F-O-Zr

OSTI Identifier:: 1672748

DOI:: https://doi.org/10.17188/1672748

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                    The Materials Project. Materials Data on ZrO3F5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1672748.

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                    The Materials Project. Materials Data on ZrO3F5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1672748

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                    The Materials Project. 2020.  
"Materials Data on ZrO3F5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1672748.  https://www.osti.gov/servlets/purl/1672748. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1672748,

  title        = {Materials Data on ZrO3F5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(ZrF5)2(O2)3 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of eight trioxidane molecules and two ZrF5 sheets oriented in the (0, 0, 1) direction. In each ZrF5 sheet, Zr is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Zr–F bond distances ranging from 1.99–2.22 Å. There are five inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. 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 single-bond geometry to one Zr atom. In the fourth F site, F is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the fifth F site, F is bonded in a bent 120 degrees geometry to two equivalent Zr atoms.},

  doi          = {10.17188/1672748},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1672748

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