Materials Data on BaFeCoPbO5 by Materials Project

doi:10.17188/1707431

Title: Materials Data on BaFeCoPbO5 by Materials Project

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Abstract

BaFeCoPbO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, a cornercorner with one FeO5 trigonal bipyramid, faces with four equivalent BaO12 cuboctahedra, faces with six equivalent CoO6 octahedra, and faces with two equivalent FeO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.81–3.16 Å. Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one BaO12 cuboctahedra, corners with two equivalent CoO6 octahedra, corners with two equivalent FeO5 trigonal bipyramids, edges with two equivalent FeO5 trigonal bipyramids, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Fe–O bond distances ranging from 1.90–2.04 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra, corners with two equivalent FeO5 trigonal bipyramids, and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Co–O bond distances ranging from 1.92–2.20 Å. Pb2+ is bonded in a 1-coordinate geometry to seven O2-more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1201579

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; BaFeCoPbO5; Ba-Co-Fe-O-Pb

OSTI Identifier:: 1707431

DOI:: https://doi.org/10.17188/1707431

Citation Formats


                    The Materials Project. Materials Data on BaFeCoPbO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1707431.

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                    The Materials Project. Materials Data on BaFeCoPbO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1707431

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                    The Materials Project. 2020.  
"Materials Data on BaFeCoPbO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1707431.  https://www.osti.gov/servlets/purl/1707431. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1707431,

  title        = {Materials Data on BaFeCoPbO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaFeCoPbO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, a cornercorner with one FeO5 trigonal bipyramid, faces with four equivalent BaO12 cuboctahedra, faces with six equivalent CoO6 octahedra, and faces with two equivalent FeO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.81–3.16 Å. Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one BaO12 cuboctahedra, corners with two equivalent CoO6 octahedra, corners with two equivalent FeO5 trigonal bipyramids, edges with two equivalent FeO5 trigonal bipyramids, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Fe–O bond distances ranging from 1.90–2.04 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra, corners with two equivalent FeO5 trigonal bipyramids, and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Co–O bond distances ranging from 1.92–2.20 Å. Pb2+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–3.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, three equivalent Fe3+, and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent Co3+, and one Pb2+ atom. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Co3+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 56°. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Fe3+, one Co3+, and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, one Fe3+, one Co3+, and two equivalent Pb2+ atoms.},

  doi          = {10.17188/1707431},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1707431

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