Materials Data on WO2F by Materials Project

doi:10.17188/1295798

Title: Materials Data on WO2F by Materials Project

Abstract

WO2F is High-temperature superconductor-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. W5+ is bonded to four equivalent O2- and two equivalent F1- atoms to form corner-sharing WO4F2 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There is two shorter (1.87 Å) and two longer (2.02 Å) W–O bond length. Both W–F bond lengths are 2.08 Å. O2- is bonded in a linear geometry to two equivalent W5+ atoms. F1- is bonded in a linear geometry to two equivalent W5+ atoms.

Authors:: Persson, Kristin

Contributors:

Researcher:

Project, Materials

Publication Date:: 2020-07-20

Other Number(s):: mp-765195

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; WO2F; F-O-W

OSTI Identifier:: 1295798

DOI:: 10.17188/1295798

Citation Formats


                    Persson, Kristin, and Project, Materials. Materials Data on WO2F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1295798.

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                    Persson, Kristin, & Project, Materials. Materials Data on WO2F by Materials Project.  United States.  doi:10.17188/1295798.

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                    Persson, Kristin, and Project, Materials. 2020.  
"Materials Data on WO2F by Materials Project".  United States.  doi:10.17188/1295798.  https://www.osti.gov/servlets/purl/1295798. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1295798,

  title        = {Materials Data on WO2F by Materials Project},

  author       = {Persson, Kristin and Project, Materials},

  abstractNote = {WO2F is High-temperature superconductor-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. W5+ is bonded to four equivalent O2- and two equivalent F1- atoms to form corner-sharing WO4F2 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There is two shorter (1.87 Å) and two longer (2.02 Å) W–O bond length. Both W–F bond lengths are 2.08 Å. O2- is bonded in a linear geometry to two equivalent W5+ atoms. F1- is bonded in a linear geometry to two equivalent W5+ atoms.},

  doi          = {10.17188/1295798},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: 10.17188/1295798

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The Materials Project

Persson, Kristin

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)