Materials Data on Lu3Bi(Ru2O7)2 by Materials Project

doi:10.17188/1732050

Title: Materials Data on Lu3Bi(Ru2O7)2 by Materials Project

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Abstract

Lu3Bi(Ru2O7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Lu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.17–2.44 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six equivalent O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Ru–O bond lengths are 2.01 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are four shorter (2.00 Å) and two longer (2.01 Å) Ru–O bond lengths. Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.31 Å) and six longer (2.47 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Lu3+ and one Bi3+ atom to form OLu3Bi tetrahedra that share corners with ten OLu3Bi tetrahedra and edges with three equivalent OLu2Ru2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Lu3+ and two Ru4+ atoms to form a mixturemore »« less

Authors:: The Materials Project

Publication Date:: Fri Jun 05 00:00:00 EDT 2020

Other Number(s):: mp-1222434

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; Lu3Bi(Ru2O7)2; Bi-Lu-O-Ru

OSTI Identifier:: 1732050

DOI:: https://doi.org/10.17188/1732050

Citation Formats


                    The Materials Project. Materials Data on Lu3Bi(Ru2O7)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1732050.

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                    The Materials Project. Materials Data on Lu3Bi(Ru2O7)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1732050

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                    The Materials Project. 2020.  
"Materials Data on Lu3Bi(Ru2O7)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1732050.  https://www.osti.gov/servlets/purl/1732050. Pub date:Fri Jun 05 00:00:00 EDT 2020

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@article{osti_1732050,

  title        = {Materials Data on Lu3Bi(Ru2O7)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Lu3Bi(Ru2O7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Lu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.17–2.44 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six equivalent O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Ru–O bond lengths are 2.01 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are four shorter (2.00 Å) and two longer (2.01 Å) Ru–O bond lengths. Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.31 Å) and six longer (2.47 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Lu3+ and one Bi3+ atom to form OLu3Bi tetrahedra that share corners with ten OLu3Bi tetrahedra and edges with three equivalent OLu2Ru2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Lu3+ and two Ru4+ atoms to form a mixture of distorted corner and edge-sharing OLu2Ru2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two equivalent Ru4+, and one Bi3+ atom.},

  doi          = {10.17188/1732050},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jun 05 00:00:00 EDT 2020},

  month        = {Fri Jun 05 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1732050

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