Materials Data on TiPO4F by Materials Project

doi:10.17188/1200612

Title: Materials Data on TiPO4F by Materials Project

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Abstract

TiPO4F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- and two equivalent F1- atoms to form TiO4F2 octahedra that share corners with two equivalent TiO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There is two shorter (1.92 Å) and two longer (1.93 Å) Ti–O bond length. Both Ti–F bond lengths are 1.98 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- and two equivalent F1- atoms to form TiO4F2 octahedra that share corners with two equivalent TiO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There is two shorter (1.92 Å) and two longer (1.93 Å) Ti–O bond length. Both Ti–F bond lengths are 1.98 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 26–43°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-20

Other Number(s):: mp-25436

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; TiPO4F; F-O-P-Ti

OSTI Identifier:: 1200612

DOI:: https://doi.org/10.17188/1200612

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                    The Materials Project. Materials Data on TiPO4F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1200612.

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                    The Materials Project. Materials Data on TiPO4F by Materials Project.  United States.  doi:https://doi.org/10.17188/1200612

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                    The Materials Project. 2020.  
"Materials Data on TiPO4F by Materials Project".  United States.  doi:https://doi.org/10.17188/1200612.  https://www.osti.gov/servlets/purl/1200612. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1200612,

  title        = {Materials Data on TiPO4F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TiPO4F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- and two equivalent F1- atoms to form TiO4F2 octahedra that share corners with two equivalent TiO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There is two shorter (1.92 Å) and two longer (1.93 Å) Ti–O bond length. Both Ti–F bond lengths are 1.98 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- and two equivalent F1- atoms to form TiO4F2 octahedra that share corners with two equivalent TiO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There is two shorter (1.92 Å) and two longer (1.93 Å) Ti–O bond length. Both Ti–F bond lengths are 1.98 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 26–43°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms.},

  doi          = {10.17188/1200612},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1200612

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