Materials Data on ZrCuF6 by Materials Project

doi:10.17188/1282199

Title: Materials Data on ZrCuF6 by Materials Project

Abstract

CuZrF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Zr4+ is bonded to six equivalent F1- atoms to form ZrF6 octahedra that share corners with six equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 17°. All Zr–F bond lengths are 2.04 Å. Cu2+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with six equivalent ZrF6 octahedra. The corner-sharing octahedral tilt angles are 17°. All Cu–F bond lengths are 2.03 Å. F1- is bonded in a linear geometry to one Zr4+ and one Cu2+ atom.

Publication Date:: 2020-07-16

Other Number(s):: mp-8096

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; ZrCuF6; Cu-F-Zr

OSTI Identifier:: 1282199

DOI:: 10.17188/1282199

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                    The Materials Project. Materials Data on ZrCuF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1282199.

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                    The Materials Project. Materials Data on ZrCuF6 by Materials Project.  United States.  doi:10.17188/1282199.

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                    The Materials Project. 2020.  
"Materials Data on ZrCuF6 by Materials Project".  United States.  doi:10.17188/1282199.  https://www.osti.gov/servlets/purl/1282199. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1282199,

  title        = {Materials Data on ZrCuF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuZrF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Zr4+ is bonded to six equivalent F1- atoms to form ZrF6 octahedra that share corners with six equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 17°. All Zr–F bond lengths are 2.04 Å. Cu2+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with six equivalent ZrF6 octahedra. The corner-sharing octahedral tilt angles are 17°. All Cu–F bond lengths are 2.03 Å. F1- is bonded in a linear geometry to one Zr4+ and one Cu2+ atom.},

  doi          = {10.17188/1282199},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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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)