Materials Data on BaPr2CuO5 by Materials Project

doi:10.17188/1195351

Title: Materials Data on BaPr2CuO5 by Materials Project

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Abstract

Pr2BaCuO5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.95 Å) and eight longer (3.00 Å) Ba–O bond lengths. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.63 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Pr3+, and one Cu2+ atom. In the second O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Pr3+ atoms to form corner-sharing OBa2Pr4 octahedra. The corner-sharing octahedra tilt angles range from 0–34°.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-20212

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; BaPr2CuO5; Ba-Cu-O-Pr

OSTI Identifier:: 1195351

DOI:: https://doi.org/10.17188/1195351

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                    The Materials Project. Materials Data on BaPr2CuO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1195351.

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                    The Materials Project. Materials Data on BaPr2CuO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1195351

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                    The Materials Project. 2020.  
"Materials Data on BaPr2CuO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1195351.  https://www.osti.gov/servlets/purl/1195351. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1195351,

  title        = {Materials Data on BaPr2CuO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr2BaCuO5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.95 Å) and eight longer (3.00 Å) Ba–O bond lengths. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.63 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Pr3+, and one Cu2+ atom. In the second O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Pr3+ atoms to form corner-sharing OBa2Pr4 octahedra. The corner-sharing octahedra tilt angles range from 0–34°.},

  doi          = {10.17188/1195351},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1195351

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