Materials Data on CrOF3 by Materials Project

doi:10.17188/1205849

Title: Materials Data on CrOF3 by Materials Project

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Abstract

CrOF3 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. Cr5+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Cr–O bond length is 1.56 Å. There are a spread of Cr–F bond distances ranging from 1.77–2.42 Å. O2- is bonded in a single-bond geometry to one Cr5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cr5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cr5+ atoms.

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-31703

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; CrOF3; Cr-F-O

OSTI Identifier:: 1205849

DOI:: https://doi.org/10.17188/1205849

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                    The Materials Project. Materials Data on CrOF3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1205849.

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                    The Materials Project. Materials Data on CrOF3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1205849

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                    The Materials Project. 2020.  
"Materials Data on CrOF3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1205849.  https://www.osti.gov/servlets/purl/1205849. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1205849,

  title        = {Materials Data on CrOF3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CrOF3 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. Cr5+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Cr–O bond length is 1.56 Å. There are a spread of Cr–F bond distances ranging from 1.77–2.42 Å. O2- is bonded in a single-bond geometry to one Cr5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cr5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cr5+ atoms.},

  doi          = {10.17188/1205849},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1205849

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