Materials Data on TiOF by Materials Project

doi:10.17188/1289105

Title: Materials Data on TiOF by Materials Project

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Abstract

TiOF is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti3+ is bonded to three equivalent O2- and three equivalent F1- atoms to form a mixture of edge and corner-sharing TiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of Ti–O bond distances ranging from 1.90–1.97 Å. There are two shorter (2.17 Å) and one longer (2.20 Å) Ti–F bond lengths. O2- is bonded in a 3-coordinate geometry to three equivalent Ti3+ atoms. F1- is bonded in a distorted trigonal planar geometry to three equivalent Ti3+ atoms.

Publication Date:: 2020-07-22

Other Number(s):: mp-753708

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; F-O-Ti; TiOF; crystal structure

OSTI Identifier:: 1289105

DOI:: https://doi.org/10.17188/1289105

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                    Materials Data on TiOF by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289105.

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                    Materials Data on TiOF by Materials Project.  United States.  doi:https://doi.org/10.17188/1289105

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                    2020.  
"Materials Data on TiOF by Materials Project".  United States.  doi:https://doi.org/10.17188/1289105.  https://www.osti.gov/servlets/purl/1289105. Pub date:Wed Jul 22 04:00:00 UTC 2020

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@article{osti_1289105,

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

  
  abstractNote = {TiOF is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti3+ is bonded to three equivalent O2- and three equivalent F1- atoms to form a mixture of edge and corner-sharing TiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of Ti–O bond distances ranging from 1.90–1.97 Å. There are two shorter (2.17 Å) and one longer (2.20 Å) Ti–F bond lengths. O2- is bonded in a 3-coordinate geometry to three equivalent Ti3+ atoms. F1- is bonded in a distorted trigonal planar geometry to three equivalent Ti3+ atoms.},

  doi          = {10.17188/1289105},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1289105

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