Materials Data on BaYFeCuO5 by Materials Project

doi:10.17188/1262601

Title: Materials Data on BaYFeCuO5 by Materials Project

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Abstract

YBaCuFeO5 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.79 Å) and four longer (2.95 Å) Ba–O bond lengths. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.45 Å) Y–O bond lengths. Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one CuO5 square pyramid and corners with four equivalent FeO5 trigonal bipyramids. There is one shorter (1.87 Å) and four longer (2.03 Å) Fe–O bond length. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four equivalent CuO5 square pyramids and a cornercorner with one FeO5 trigonal bipyramid. There are four shorter (1.96 Å) and one longer (2.50 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Fe3+ atoms to form distorted OY2Fe2 tetrahedra that share corners with two equivalent OBa4FeCu octahedra, corners with four equivalent OY2Fe2 tetrahedra, and edges with four equivalent OY2Fe2 tetrahedra. Themore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-505589

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; BaYFeCuO5; Ba-Cu-Fe-O-Y

OSTI Identifier:: 1262601

DOI:: https://doi.org/10.17188/1262601

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                    The Materials Project. Materials Data on BaYFeCuO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1262601.

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                    The Materials Project. Materials Data on BaYFeCuO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1262601

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                    The Materials Project. 2020.  
"Materials Data on BaYFeCuO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1262601.  https://www.osti.gov/servlets/purl/1262601. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1262601,

  title        = {Materials Data on BaYFeCuO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {YBaCuFeO5 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.79 Å) and four longer (2.95 Å) Ba–O bond lengths. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.45 Å) Y–O bond lengths. Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one CuO5 square pyramid and corners with four equivalent FeO5 trigonal bipyramids. There is one shorter (1.87 Å) and four longer (2.03 Å) Fe–O bond length. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four equivalent CuO5 square pyramids and a cornercorner with one FeO5 trigonal bipyramid. There are four shorter (1.96 Å) and one longer (2.50 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Fe3+ atoms to form distorted OY2Fe2 tetrahedra that share corners with two equivalent OBa4FeCu octahedra, corners with four equivalent OY2Fe2 tetrahedra, and edges with four equivalent OY2Fe2 tetrahedra. The corner-sharing octahedral tilt angles are 74°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Fe3+, and one Cu2+ atom to form distorted OBa4FeCu octahedra that share corners with four equivalent OBa4FeCu octahedra, corners with four equivalent OY2Fe2 tetrahedra, and edges with four equivalent OBa4FeCu octahedra. The corner-sharing octahedral tilt angles are 19°.},

  doi          = {10.17188/1262601},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1262601

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