Materials Data on BaYTiCuO5 by Materials Project

doi:10.17188/1322561

Title: Materials Data on BaYTiCuO5 by Materials Project

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Abstract

BaYTiCuO5 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. All Ba–O bond lengths are 2.87 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.48 Å) Y–O bond lengths. Ti4+ is bonded to five O2- atoms to form distorted corner-sharing TiO5 square pyramids. There is one shorter (1.80 Å) and four longer (2.02 Å) Ti–O bond length. Cu1+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu1+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Ti4+ atom.

Authors:: The Materials Project

Publication Date:: 2020-08-03

Other Number(s):: mvc-7203

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; BaYTiCuO5; Ba-Cu-O-Ti-Y

OSTI Identifier:: 1322561

DOI:: https://doi.org/10.17188/1322561

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                    The Materials Project. Materials Data on BaYTiCuO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1322561.

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                    The Materials Project. Materials Data on BaYTiCuO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1322561

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                    The Materials Project. 2020.  
"Materials Data on BaYTiCuO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1322561.  https://www.osti.gov/servlets/purl/1322561. Pub date:Mon Aug 03 00:00:00 EDT 2020

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@article{osti_1322561,

  title        = {Materials Data on BaYTiCuO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaYTiCuO5 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. All Ba–O bond lengths are 2.87 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.48 Å) Y–O bond lengths. Ti4+ is bonded to five O2- atoms to form distorted corner-sharing TiO5 square pyramids. There is one shorter (1.80 Å) and four longer (2.02 Å) Ti–O bond length. Cu1+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu1+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Ti4+ atom.},

  doi          = {10.17188/1322561},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {8}

}

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DOI: https://doi.org/10.17188/1322561

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