Materials Data on Pr2Ru2O7 by Materials Project

doi:10.17188/1206764

Title: Materials Data on Pr2Ru2O7 by Materials Project

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Abstract

Pr2Ru2O7 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 RuO6 octahedra. There are two shorter (2.28 Å) and six longer (2.59 Å) Pr–O bond lengths. Ru4+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and edges with six equivalent PrO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. All Ru–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Pr3+ atoms to form OPr4 tetrahedra that share corners with sixteen OPr4 tetrahedra and edges with six equivalent OPr2Ru2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Pr3+ and two equivalent Ru4+ atoms to form a mixture of distorted corner and edge-sharing OPr2Ru2 tetrahedra.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-3430

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; Pr2Ru2O7; O-Pr-Ru

OSTI Identifier:: 1206764

DOI:: https://doi.org/10.17188/1206764

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                    The Materials Project. Materials Data on Pr2Ru2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1206764.

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                    The Materials Project. Materials Data on Pr2Ru2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1206764

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                    The Materials Project. 2020.  
"Materials Data on Pr2Ru2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1206764.  https://www.osti.gov/servlets/purl/1206764. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1206764,

  title        = {Materials Data on Pr2Ru2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr2Ru2O7 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 RuO6 octahedra. There are two shorter (2.28 Å) and six longer (2.59 Å) Pr–O bond lengths. Ru4+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and edges with six equivalent PrO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. All Ru–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Pr3+ atoms to form OPr4 tetrahedra that share corners with sixteen OPr4 tetrahedra and edges with six equivalent OPr2Ru2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Pr3+ and two equivalent Ru4+ atoms to form a mixture of distorted corner and edge-sharing OPr2Ru2 tetrahedra.},

  doi          = {10.17188/1206764},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1206764

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