Materials Data on BaPrFeCuO5 by Materials Project

doi:10.17188/1738238

Title: Materials Data on BaPrFeCuO5 by Materials Project

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Abstract

PrBaCuFeO5.00 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.82 Å) and four longer (2.95 Å) Ba–O bond lengths. Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.53 Å) Pr–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 (1.86 Å) and four longer (2.05 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 (1.99 Å) and one longer (2.35 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent Fe3+more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1206136

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; BaPrFeCuO5; Ba-Cu-Fe-O-Pr

OSTI Identifier:: 1738238

DOI:: https://doi.org/10.17188/1738238

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                    The Materials Project. Materials Data on BaPrFeCuO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1738238.

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                    The Materials Project. Materials Data on BaPrFeCuO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1738238

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                    The Materials Project. 2020.  
"Materials Data on BaPrFeCuO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1738238.  https://www.osti.gov/servlets/purl/1738238. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1738238,

  title        = {Materials Data on BaPrFeCuO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PrBaCuFeO5.00 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.82 Å) and four longer (2.95 Å) Ba–O bond lengths. Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.53 Å) Pr–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 (1.86 Å) and four longer (2.05 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 (1.99 Å) and one longer (2.35 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Fe3+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OBa4FeCu octahedra. The corner-sharing octahedral tilt angles are 15°.},

  doi          = {10.17188/1738238},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1738238

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