Materials Data on Fe2P3O13 by Materials Project

doi:10.17188/1285228

Title: Materials Data on Fe2P3O13 by Materials Project

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Abstract

Fe2P3O13 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 five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.53 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.05 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–43°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–53°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the third P site, P is bonded to four O atomsmore »« less

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-697819

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; Fe2P3O13; Fe-O-P

OSTI Identifier:: 1285228

DOI:: https://doi.org/10.17188/1285228

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                    The Materials Project. Materials Data on Fe2P3O13 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285228.

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                    The Materials Project. Materials Data on Fe2P3O13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1285228

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                    The Materials Project. 2020.  
"Materials Data on Fe2P3O13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1285228.  https://www.osti.gov/servlets/purl/1285228. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1285228,

  title        = {Materials Data on Fe2P3O13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Fe2P3O13 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 five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.53 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.05 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–43°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–53°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–51°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a linear geometry to one Fe and one P atom. In the third O site, O is bonded in a linear 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 P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Fe and one O atom. The O–O bond length is 1.23 Å. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Fe atom.},

  doi          = {10.17188/1285228},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1285228

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