Materials Data on Ba2Fe3(P2O9)2 by Materials Project

doi:10.17188/1655564

Title: Materials Data on Ba2Fe3(P2O9)2 by Materials Project

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Abstract

Ba2Fe3(P2O9)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.18 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Fe–O bond distances ranging from 2.02–2.06 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Fe–O bond distances ranging from 1.92–2.13 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is one shorter (1.52 Å) and three longer (1.56 Å) P–O bond length. In the second Pmore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1196377

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; Ba2Fe3(P2O9)2; Ba-Fe-O-P

OSTI Identifier:: 1655564

DOI:: https://doi.org/10.17188/1655564

Citation Formats


                    The Materials Project. Materials Data on Ba2Fe3(P2O9)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1655564.

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                    The Materials Project. Materials Data on Ba2Fe3(P2O9)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1655564

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                    The Materials Project. 2020.  
"Materials Data on Ba2Fe3(P2O9)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1655564.  https://www.osti.gov/servlets/purl/1655564. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1655564,

  title        = {Materials Data on Ba2Fe3(P2O9)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2Fe3(P2O9)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.18 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Fe–O bond distances ranging from 2.02–2.06 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Fe–O bond distances ranging from 1.92–2.13 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is one shorter (1.52 Å) and three longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one Ba, one Fe, and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Ba atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Ba, one Fe, and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Ba, one Fe, and one P atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Ba, one Fe, and one P atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Ba, one Fe, and one P atom.},

  doi          = {10.17188/1655564},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1655564

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