Materials Data on Fe3Pb4BrO8 by Materials Project

doi:10.17188/1676595

Title: Materials Data on Fe3Pb4BrO8 by Materials Project

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Abstract

Fe3Pb4O8Br crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra and corners with four equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.89 Å) and four longer (2.06 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.99 Å) and two longer (2.12 Å) Fe–O bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.69 Å) and four longer (2.83 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Pb–O bond lengths are 2.43 Å. All Pb–Br bond lengths are 3.41 Å. There are threemore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1212776

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; Fe3Pb4BrO8; Br-Fe-O-Pb

OSTI Identifier:: 1676595

DOI:: https://doi.org/10.17188/1676595

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                    The Materials Project. Materials Data on Fe3Pb4BrO8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1676595.

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                    The Materials Project. Materials Data on Fe3Pb4BrO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1676595

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                    The Materials Project. 2020.  
"Materials Data on Fe3Pb4BrO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1676595.  https://www.osti.gov/servlets/purl/1676595. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1676595,

  title        = {Materials Data on Fe3Pb4BrO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Fe3Pb4O8Br crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra and corners with four equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.89 Å) and four longer (2.06 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.99 Å) and two longer (2.12 Å) Fe–O bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.69 Å) and four longer (2.83 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Pb–O bond lengths are 2.43 Å. All Pb–Br bond lengths are 3.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Fe3+ and four equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Fe3+ and four equivalent Pb2+ atoms. Br1- is bonded in a body-centered cubic geometry to eight equivalent Pb2+ atoms.},

  doi          = {10.17188/1676595},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1676595

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