Materials Data on TiOF by Materials Project

doi:10.17188/1288612

Title: Materials Data on TiOF by Materials Project

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Abstract

TiOF is Baddeleyite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti3+ is bonded to four equivalent O2- and three equivalent F1- atoms to form a mixture of distorted edge and corner-sharing TiO4F3 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 2.04–2.07 Å. There are a spread of Ti–F bond distances ranging from 2.14–2.17 Å. O2- is bonded to four equivalent Ti3+ atoms to form a mixture of distorted edge and corner-sharing OTi4 tetrahedra. F1- is bonded in a 3-coordinate geometry to three equivalent Ti3+ atoms.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-752496

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; TiOF; F-O-Ti

OSTI Identifier:: 1288612

DOI:: https://doi.org/10.17188/1288612

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                    The Materials Project. Materials Data on TiOF by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288612.

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                    The Materials Project. Materials Data on TiOF by Materials Project.  United States.  doi:https://doi.org/10.17188/1288612

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                    The Materials Project. 2020.  
"Materials Data on TiOF by Materials Project".  United States.  doi:https://doi.org/10.17188/1288612.  https://www.osti.gov/servlets/purl/1288612. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1288612,

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

  author       = {The Materials Project},

  abstractNote = {TiOF is Baddeleyite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti3+ is bonded to four equivalent O2- and three equivalent F1- atoms to form a mixture of distorted edge and corner-sharing TiO4F3 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 2.04–2.07 Å. There are a spread of Ti–F bond distances ranging from 2.14–2.17 Å. O2- is bonded to four equivalent Ti3+ atoms to form a mixture of distorted edge and corner-sharing OTi4 tetrahedra. F1- is bonded in a 3-coordinate geometry to three equivalent Ti3+ atoms.},

  doi          = {10.17188/1288612},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1288612

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