Materials Data on Fe2PHO3F2 by Materials Project

doi:10.17188/1747281

Title: Materials Data on Fe2PHO3F2 by Materials Project

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Abstract

Fe2(HPO3)F2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe2+ is bonded to three O2- and three equivalent F1- atoms to form FeO3F3 octahedra that share corners with five equivalent FeO3F3 octahedra, corners with three equivalent PHO3 tetrahedra, and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Fe–O bond distances ranging from 2.13–2.19 Å. There are a spread of Fe–F bond distances ranging from 2.09–2.19 Å. P5+ is bonded to one H1- and three O2- atoms to form distorted PHO3 tetrahedra that share corners with six equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. The P–H bond length is 1.40 Å. There is two shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. H1- is bonded in a single-bond geometry to one P5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe2+ and one P5+ atom. F1- is bonded in a distorted trigonal planar geometrymore » to three equivalent Fe2+ atoms.« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1202411

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; Fe2PHO3F2; F-Fe-H-O-P

OSTI Identifier:: 1747281

DOI:: https://doi.org/10.17188/1747281

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                    The Materials Project. Materials Data on Fe2PHO3F2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1747281.

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                    The Materials Project. Materials Data on Fe2PHO3F2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1747281

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                    The Materials Project. 2020.  
"Materials Data on Fe2PHO3F2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1747281.  https://www.osti.gov/servlets/purl/1747281. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1747281,

  title        = {Materials Data on Fe2PHO3F2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Fe2(HPO3)F2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe2+ is bonded to three O2- and three equivalent F1- atoms to form FeO3F3 octahedra that share corners with five equivalent FeO3F3 octahedra, corners with three equivalent PHO3 tetrahedra, and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Fe–O bond distances ranging from 2.13–2.19 Å. There are a spread of Fe–F bond distances ranging from 2.09–2.19 Å. P5+ is bonded to one H1- and three O2- atoms to form distorted PHO3 tetrahedra that share corners with six equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. The P–H bond length is 1.40 Å. There is two shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. H1- is bonded in a single-bond geometry to one P5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe2+ and one P5+ atom. F1- is bonded in a distorted trigonal planar geometry to three equivalent Fe2+ atoms.},

  doi          = {10.17188/1747281},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1747281

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