Materials Data on LaTb2RuO7 by Materials Project

doi:10.17188/1685680

Title: Materials Data on LaTb2RuO7 by Materials Project

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Abstract

LaTb2RuO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent RuO6 octahedra, corners with three equivalent TbO7 pentagonal bipyramids, edges with two equivalent RuO6 octahedra, and edges with two equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Tb–O bond distances ranging from 2.22–2.54 Å. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.73 Å) La–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four equivalent TbO7 pentagonal bipyramids, and edges with four equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There is four shorter (1.98 Å) and two longer (1.99 Å) Ru–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+, one La3+, and one Ru5+ atom. In the second O2- site, O2- is bonded to two equivalent Tb3+ and two equivalent La3+ atoms tomore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1190489

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; LaTb2RuO7; La-O-Ru-Tb

OSTI Identifier:: 1685680

DOI:: https://doi.org/10.17188/1685680

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                    The Materials Project. Materials Data on LaTb2RuO7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1685680.

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                    The Materials Project. Materials Data on LaTb2RuO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685680

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                    The Materials Project. 2020.  
"Materials Data on LaTb2RuO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1685680.  https://www.osti.gov/servlets/purl/1685680. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1685680,

  title        = {Materials Data on LaTb2RuO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LaTb2RuO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent RuO6 octahedra, corners with three equivalent TbO7 pentagonal bipyramids, edges with two equivalent RuO6 octahedra, and edges with two equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Tb–O bond distances ranging from 2.22–2.54 Å. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.73 Å) La–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four equivalent TbO7 pentagonal bipyramids, and edges with four equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There is four shorter (1.98 Å) and two longer (1.99 Å) Ru–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+, one La3+, and one Ru5+ atom. In the second O2- site, O2- is bonded to two equivalent Tb3+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa2Tb2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two equivalent Ru5+ atoms.},

  doi          = {10.17188/1685680},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1685680

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