Materials Data on Fe3(PO8)2 by Materials Project

doi:10.17188/1728002

Title: Materials Data on Fe3(PO8)2 by Materials Project

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Abstract

Fe3(PO8)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.84–2.53 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent PO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.21 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–57°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry tomore »« less

Authors:: The Materials Project

Publication Date:: Fri Jan 11 00:00:00 EST 2019

Other Number(s):: mp-1192118

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; Fe3(PO8)2; Fe-O-P

OSTI Identifier:: 1728002

DOI:: https://doi.org/10.17188/1728002

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                    The Materials Project. Materials Data on Fe3(PO8)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1728002.

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                    The Materials Project. Materials Data on Fe3(PO8)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1728002

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                    The Materials Project. 2019.  
"Materials Data on Fe3(PO8)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1728002.  https://www.osti.gov/servlets/purl/1728002. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1728002,

  title        = {Materials Data on Fe3(PO8)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Fe3(PO8)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.84–2.53 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent PO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.21 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–57°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Fe and one O atom. The O–O bond length is 1.40 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Fe and one O atom. The O–O bond length is 1.34 Å. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to one Fe and two O atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two equivalent Fe and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one Fe atom.},

  doi          = {10.17188/1728002},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jan 11 00:00:00 EST 2019},

  month        = {Fri Jan 11 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1728002

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