Materials Data on Tb2RuO5 by Materials Project

doi:10.17188/1664164

Title: Materials Data on Tb2RuO5 by Materials Project

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Abstract

Tb2RuO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 hexagonal pyramids that share corners with three equivalent RuO5 trigonal bipyramids, edges with two equivalent TbO7 hexagonal pyramids, and edges with two equivalent RuO5 trigonal bipyramids. There are a spread of Tb–O bond distances ranging from 2.27–2.40 Å. In the second Tb3+ site, Tb3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.34–2.87 Å. Ru4+ is bonded to five O2- atoms to form distorted RuO5 trigonal bipyramids that share corners with three equivalent TbO7 hexagonal pyramids, corners with two equivalent RuO5 trigonal bipyramids, and edges with two equivalent TbO7 hexagonal pyramids. There are a spread of Ru–O bond distances ranging from 1.90–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with fourteen OTb4 tetrahedra and edges with four OTb3Ru tetrahedra. In the second O2- site, O2- is bonded to three Tb3+ and one Ru4+more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1208606

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; Tb2RuO5; O-Ru-Tb

OSTI Identifier:: 1664164

DOI:: https://doi.org/10.17188/1664164

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                    The Materials Project. Materials Data on Tb2RuO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1664164.

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                    The Materials Project. Materials Data on Tb2RuO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1664164

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                    The Materials Project. 2020.  
"Materials Data on Tb2RuO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1664164.  https://www.osti.gov/servlets/purl/1664164. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1664164,

  title        = {Materials Data on Tb2RuO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Tb2RuO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 hexagonal pyramids that share corners with three equivalent RuO5 trigonal bipyramids, edges with two equivalent TbO7 hexagonal pyramids, and edges with two equivalent RuO5 trigonal bipyramids. There are a spread of Tb–O bond distances ranging from 2.27–2.40 Å. In the second Tb3+ site, Tb3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.34–2.87 Å. Ru4+ is bonded to five O2- atoms to form distorted RuO5 trigonal bipyramids that share corners with three equivalent TbO7 hexagonal pyramids, corners with two equivalent RuO5 trigonal bipyramids, and edges with two equivalent TbO7 hexagonal pyramids. There are a spread of Ru–O bond distances ranging from 1.90–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with fourteen OTb4 tetrahedra and edges with four OTb3Ru tetrahedra. In the second O2- site, O2- is bonded to three Tb3+ and one Ru4+ atom to form a mixture of distorted corner and edge-sharing OTb3Ru tetrahedra. In the third O2- site, O2- is bonded to three Tb3+ and one Ru4+ atom to form OTb3Ru tetrahedra that share corners with nine OTb4 tetrahedra and edges with four OTb3Ru tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Tb3+ and one Ru4+ atom. In the fifth O2- site, O2- is bonded to two Tb3+ and two equivalent Ru4+ atoms to form distorted OTb2Ru2 tetrahedra that share corners with six OTb4 tetrahedra and edges with five OTb3Ru tetrahedra.},

  doi          = {10.17188/1664164},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1664164

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