Materials Data on ZrO3F5 by Materials Project

doi:10.17188/1672748

Title: Materials Data on ZrO3F5 by Materials Project

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.

Publication Date:: 2020-05-02

Other Number(s):: mp-1199395

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

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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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)