Materials Data on Pr2Y2O5 by Materials Project

doi:10.17188/1751556

Title: Materials Data on Pr2Y2O5 by Materials Project

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Abstract

Pr2Y2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pr is bonded in a 5-coordinate geometry to five O atoms. There are four shorter (2.25 Å) and one longer (2.87 Å) Pr–O bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Y–O bond lengths are 2.40 Å. In the second Y site, Y is bonded in a square co-planar geometry to four equivalent O atoms. All Y–O bond lengths are 2.77 Å. There are two inequivalent O sites. In the first O site, O is bonded to two equivalent Pr and two equivalent Y atoms to form OPr2Y2 tetrahedra that share corners with two equivalent OPr2Y4 octahedra, corners with ten equivalent OPr2Y2 tetrahedra, and edges with five equivalent OPr2Y2 tetrahedra. The corner-sharing octahedral tilt angles are 60°. In the second O site, O is bonded to two equivalent Pr and four equivalent Y atoms to form OPr2Y4 octahedra that share corners with four equivalent OPr2Y4 octahedra, corners with eight equivalent OPr2Y2 tetrahedra, and edges with four equivalent OPr2Y4 octahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1186702

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; Pr2Y2O5; O-Pr-Y

OSTI Identifier:: 1751556

DOI:: https://doi.org/10.17188/1751556

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                    The Materials Project. Materials Data on Pr2Y2O5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1751556.

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                    The Materials Project. Materials Data on Pr2Y2O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1751556

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                    The Materials Project. 2020.  
"Materials Data on Pr2Y2O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1751556.  https://www.osti.gov/servlets/purl/1751556. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1751556,

  title        = {Materials Data on Pr2Y2O5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr2Y2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pr is bonded in a 5-coordinate geometry to five O atoms. There are four shorter (2.25 Å) and one longer (2.87 Å) Pr–O bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Y–O bond lengths are 2.40 Å. In the second Y site, Y is bonded in a square co-planar geometry to four equivalent O atoms. All Y–O bond lengths are 2.77 Å. There are two inequivalent O sites. In the first O site, O is bonded to two equivalent Pr and two equivalent Y atoms to form OPr2Y2 tetrahedra that share corners with two equivalent OPr2Y4 octahedra, corners with ten equivalent OPr2Y2 tetrahedra, and edges with five equivalent OPr2Y2 tetrahedra. The corner-sharing octahedral tilt angles are 60°. In the second O site, O is bonded to two equivalent Pr and four equivalent Y atoms to form OPr2Y4 octahedra that share corners with four equivalent OPr2Y4 octahedra, corners with eight equivalent OPr2Y2 tetrahedra, and edges with four equivalent OPr2Y4 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1751556},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1751556

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