Materials Data on VPO4F by Materials Project

doi:10.17188/1700864

Title: Materials Data on VPO4F by Materials Project

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Abstract

VPO4F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. V4+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with two equivalent VO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There is two shorter (1.87 Å) and two longer (1.96 Å) V–O bond length. Both V–F bond lengths are 1.98 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. F1- is bonded in a bent 150 degrees geometry to two equivalent V4+ atoms.

Authors:: The Materials Project

Publication Date:: Thu Jul 19 00:00:00 EDT 2018

Other Number(s):: mp-1104878

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; VPO4F; F-O-P-V

OSTI Identifier:: 1700864

DOI:: https://doi.org/10.17188/1700864

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                    The Materials Project. Materials Data on VPO4F by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1700864.

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                    The Materials Project. Materials Data on VPO4F by Materials Project.  United States.  doi:https://doi.org/10.17188/1700864

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                    The Materials Project. 2018.  
"Materials Data on VPO4F by Materials Project".  United States.  doi:https://doi.org/10.17188/1700864.  https://www.osti.gov/servlets/purl/1700864. Pub date:Thu Jul 19 00:00:00 EDT 2018

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@article{osti_1700864,

  title        = {Materials Data on VPO4F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {VPO4F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. V4+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with two equivalent VO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There is two shorter (1.87 Å) and two longer (1.96 Å) V–O bond length. Both V–F bond lengths are 1.98 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. F1- is bonded in a bent 150 degrees geometry to two equivalent V4+ atoms.},

  doi          = {10.17188/1700864},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 19 00:00:00 EDT 2018},

  month        = {Thu Jul 19 00:00:00 EDT 2018}

}

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DOI: https://doi.org/10.17188/1700864

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