Materials Data on Fe2P2O7 by Materials Project

doi:10.17188/1262898

Title: Materials Data on Fe2P2O7 by Materials Project

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Abstract

Fe2P2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with three equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.47 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are four 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 linear geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe2+ and one P5+ atom.

Authors:: The Materials Project

Publication Date:: 2020-08-03

Other Number(s):: mp-510367

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; Fe2P2O7; Fe-O-P

OSTI Identifier:: 1262898

DOI:: https://doi.org/10.17188/1262898

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                    The Materials Project. Materials Data on Fe2P2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1262898.

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                    The Materials Project. Materials Data on Fe2P2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1262898

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                    The Materials Project. 2020.  
"Materials Data on Fe2P2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1262898.  https://www.osti.gov/servlets/purl/1262898. Pub date:Mon Aug 03 00:00:00 EDT 2020

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@article{osti_1262898,

  title        = {Materials Data on Fe2P2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Fe2P2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with three equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.47 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are four 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 linear geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe2+ and one P5+ atom.},

  doi          = {10.17188/1262898},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {8}

}

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DOI: https://doi.org/10.17188/1262898

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