Materials Data on Pr3Bi(Ru2O7)2 by Materials Project

doi:10.17188/1718723

Title: Materials Data on Pr3Bi(Ru2O7)2 by Materials Project

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Abstract

Pr3Bi(Ru2O7)2 crystallizes in the trigonal R-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 two equivalent BiO8 hexagonal bipyramids, edges with four equivalent PrO8 hexagonal bipyramids, and edges with six RuO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.27–2.59 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, 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 2.03 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with two equivalent BiO8 hexagonal bipyramids, and edges with four equivalent PrO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–48°. There are two shorter (2.02 Å) and four longer (2.03 Å) Ru–O bond lengths. Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with six equivalent PrO8 hexagonal bipyramids and edges with six equivalent RuO6more »« less

Authors:: The Materials Project

Publication Date:: 2020-06-05

Other Number(s):: mp-1219861

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; Pr3Bi(Ru2O7)2; Bi-O-Pr-Ru

OSTI Identifier:: 1718723

DOI:: https://doi.org/10.17188/1718723

Citation Formats


                    The Materials Project. Materials Data on Pr3Bi(Ru2O7)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1718723.

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                    The Materials Project. Materials Data on Pr3Bi(Ru2O7)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1718723

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                    The Materials Project. 2020.  
"Materials Data on Pr3Bi(Ru2O7)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1718723.  https://www.osti.gov/servlets/purl/1718723. Pub date:Fri Jun 05 00:00:00 EDT 2020

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@article{osti_1718723,

  title        = {Materials Data on Pr3Bi(Ru2O7)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr3Bi(Ru2O7)2 crystallizes in the trigonal R-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 two equivalent BiO8 hexagonal bipyramids, edges with four equivalent PrO8 hexagonal bipyramids, and edges with six RuO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.27–2.59 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, 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 2.03 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with two equivalent BiO8 hexagonal bipyramids, and edges with four equivalent PrO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–48°. There are two shorter (2.02 Å) and four longer (2.03 Å) Ru–O bond lengths. Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with six equivalent PrO8 hexagonal bipyramids and edges with six equivalent RuO6 octahedra. There are two shorter (2.25 Å) and six longer (2.58 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Pr3+ and one Bi3+ atom to form OPr3Bi tetrahedra that share corners with ten OPr3Bi tetrahedra and edges with three equivalent OPr2Ru2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Pr3+ and two Ru4+ atoms to form a mixture of distorted edge and corner-sharing OPr2Ru2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+, two equivalent Ru4+, and one Bi3+ atom.},

  doi          = {10.17188/1718723},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1718723

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