Materials Data on Tb2TiCuO6 by Materials Project

doi:10.17188/1684590

Title: Materials Data on Tb2TiCuO6 by Materials Project

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Abstract

Tb2TiCuO6 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.21–2.56 Å. Ti4+ is bonded to five O2- atoms to form corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.86–2.11 Å. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There are two shorter (1.91 Å) and three longer (2.11 Å) Cu–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Tb3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to three equivalent Tb3+ and one Cu2+ atom to form OTb3Cu tetrahedra that share corners with seven equivalent OTb3Cu tetrahedra and edges with three equivalent OTb2Cu3 trigonal bipyramids. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Tb3+ and three equivalent Cu2+ atoms to form OTb2Cu3 trigonal bipyramids that share corners with six equivalent OTb2Cu3 trigonal bipyramids and edgesmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1217747

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; Tb2TiCuO6; Cu-O-Tb-Ti

OSTI Identifier:: 1684590

DOI:: https://doi.org/10.17188/1684590

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                    The Materials Project. Materials Data on Tb2TiCuO6 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1684590.

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                    The Materials Project. Materials Data on Tb2TiCuO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1684590

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                    The Materials Project. 2019.  
"Materials Data on Tb2TiCuO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1684590.  https://www.osti.gov/servlets/purl/1684590. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1684590,

  title        = {Materials Data on Tb2TiCuO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Tb2TiCuO6 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.21–2.56 Å. Ti4+ is bonded to five O2- atoms to form corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.86–2.11 Å. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There are two shorter (1.91 Å) and three longer (2.11 Å) Cu–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Tb3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to three equivalent Tb3+ and one Cu2+ atom to form OTb3Cu tetrahedra that share corners with seven equivalent OTb3Cu tetrahedra and edges with three equivalent OTb2Cu3 trigonal bipyramids. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Tb3+ and three equivalent Cu2+ atoms to form OTb2Cu3 trigonal bipyramids that share corners with six equivalent OTb2Cu3 trigonal bipyramids and edges with six equivalent OTb3Cu tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Tb3+ and one Ti4+ atom. All O–Tb bond lengths are 2.45 Å.},

  doi          = {10.17188/1684590},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1684590

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