Materials Data on TiOF2 by Materials Project

doi:10.17188/1207366

Title: Materials Data on TiOF2 by Materials Project

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Abstract

TiOF2 is High-temperature superconductor-derived structured and crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Ti4+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing TiO2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ti–O bond lengths are 1.90 Å. There is two shorter (1.90 Å) and two longer (1.97 Å) Ti–F bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. Both O–Ti bond lengths are 1.90 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Ti4+ atoms.

Authors:: The Materials Project

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

Other Number(s):: mp-37473

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; TiOF2; F-O-Ti

OSTI Identifier:: 1207366

DOI:: https://doi.org/10.17188/1207366

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                    The Materials Project. Materials Data on TiOF2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1207366.

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                    The Materials Project. Materials Data on TiOF2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1207366

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                    The Materials Project. 2020.  
"Materials Data on TiOF2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1207366.  https://www.osti.gov/servlets/purl/1207366. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1207366,

  title        = {Materials Data on TiOF2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TiOF2 is High-temperature superconductor-derived structured and crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Ti4+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing TiO2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ti–O bond lengths are 1.90 Å. There is two shorter (1.90 Å) and two longer (1.97 Å) Ti–F bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. Both O–Ti bond lengths are 1.90 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Ti4+ atoms.},

  doi          = {10.17188/1207366},

  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/10.17188/1207366

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