Materials Data on Fe3PO7 by Materials Project

doi:10.17188/1193471

Title: Materials Data on Fe3PO7 by Materials Project

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Abstract

Fe3PO7 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra, corners with four equivalent FeO5 trigonal bipyramids, and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.93–2.23 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent FeO5 trigonal bipyramids. There is three shorter (1.54 Å) and one longer (1.59 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Fe3+ and one P5+ atom.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-18775

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; Fe3PO7; Fe-O-P

OSTI Identifier:: 1193471

DOI:: https://doi.org/10.17188/1193471

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                    The Materials Project. Materials Data on Fe3PO7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1193471.

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                    The Materials Project. Materials Data on Fe3PO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1193471

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                    The Materials Project. 2020.  
"Materials Data on Fe3PO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1193471.  https://www.osti.gov/servlets/purl/1193471. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1193471,

  title        = {Materials Data on Fe3PO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Fe3PO7 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra, corners with four equivalent FeO5 trigonal bipyramids, and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.93–2.23 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent FeO5 trigonal bipyramids. There is three shorter (1.54 Å) and one longer (1.59 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Fe3+ and one P5+ atom.},

  doi          = {10.17188/1193471},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1193471

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