Materials Data on Pr2Ir2O7 by Materials Project

doi:10.17188/1270342

Title: Materials Data on Pr2Ir2O7 by Materials Project

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Abstract

Pr2Ir2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pr3+ is bonded to eight O2- atoms to form distorted PrO8 hexagonal bipyramids that share edges with six equivalent PrO8 hexagonal bipyramids and edges with six equivalent IrO6 octahedra. There are two shorter (2.28 Å) and six longer (2.57 Å) Pr–O bond lengths. Ir4+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share corners with six equivalent IrO6 octahedra and edges with six equivalent PrO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. All Ir–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Pr3+ and two equivalent Ir4+ atoms to form a mixture of distorted edge and corner-sharing OPr2Ir2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Pr3+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-558448

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; Pr2Ir2O7; Ir-O-Pr

OSTI Identifier:: 1270342

DOI:: https://doi.org/10.17188/1270342

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                    The Materials Project. Materials Data on Pr2Ir2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270342.

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                    The Materials Project. Materials Data on Pr2Ir2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270342

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                    The Materials Project. 2020.  
"Materials Data on Pr2Ir2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270342.  https://www.osti.gov/servlets/purl/1270342. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1270342,

  title        = {Materials Data on Pr2Ir2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr2Ir2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pr3+ is bonded to eight O2- atoms to form distorted PrO8 hexagonal bipyramids that share edges with six equivalent PrO8 hexagonal bipyramids and edges with six equivalent IrO6 octahedra. There are two shorter (2.28 Å) and six longer (2.57 Å) Pr–O bond lengths. Ir4+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share corners with six equivalent IrO6 octahedra and edges with six equivalent PrO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. All Ir–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Pr3+ and two equivalent Ir4+ atoms to form a mixture of distorted edge and corner-sharing OPr2Ir2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Pr3+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra.},

  doi          = {10.17188/1270342},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1270342

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