Materials Data on TiOF by Materials Project

doi:10.17188/1288893

Title: Materials Data on TiOF by Materials Project

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Abstract

TiOF crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one TiOF sheet oriented in the (0, 0, 1) direction. Ti3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form a mixture of edge and corner-sharing TiO4F2 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (2.02 Å) and two longer (2.07 Å) Ti–O bond lengths. Both Ti–F bond lengths are 2.01 Å. O2- is bonded in a rectangular see-saw-like geometry to four equivalent Ti3+ atoms. F1- is bonded in a water-like geometry to two equivalent Ti3+ atoms.

Publication Date:: 2020-07-23

Other Number(s):: mp-753059

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:: 1288893

DOI:: https://doi.org/10.17188/1288893

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                    Materials Data on TiOF by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288893.

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                    Materials Data on TiOF by Materials Project.  United States.  doi:https://doi.org/10.17188/1288893

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                    2020.  
"Materials Data on TiOF by Materials Project".  United States.  doi:https://doi.org/10.17188/1288893.  https://www.osti.gov/servlets/purl/1288893. Pub date:Thu Jul 23 04:00:00 UTC 2020

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@article{osti_1288893,

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

  
  abstractNote = {TiOF crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one TiOF sheet oriented in the (0, 0, 1) direction. Ti3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form a mixture of edge and corner-sharing TiO4F2 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (2.02 Å) and two longer (2.07 Å) Ti–O bond lengths. Both Ti–F bond lengths are 2.01 Å. O2- is bonded in a rectangular see-saw-like geometry to four equivalent Ti3+ atoms. F1- is bonded in a water-like geometry to two equivalent Ti3+ atoms.},

  doi          = {10.17188/1288893},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1288893

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