Materials Data on YTiO3 by Materials Project

doi:10.17188/1319014

Title: Materials Data on YTiO3 by Materials Project

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Abstract

YTiO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded to six equivalent O2- atoms to form distorted YO6 octahedra that share corners with six equivalent TiO5 trigonal bipyramids and edges with six equivalent YO6 octahedra. All Y–O bond lengths are 2.28 Å. Ti3+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share corners with six equivalent YO6 octahedra and corners with six equivalent TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are two shorter (1.99 Å) and three longer (2.03 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ti3+ atoms. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Ti3+ atom to form a mixture of edge and corner-sharing OY3Ti tetrahedra.

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mvc-13995

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; YTiO3; O-Ti-Y

OSTI Identifier:: 1319014

DOI:: https://doi.org/10.17188/1319014

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                    The Materials Project. Materials Data on YTiO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1319014.

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                    The Materials Project. Materials Data on YTiO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1319014

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                    The Materials Project. 2020.  
"Materials Data on YTiO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1319014.  https://www.osti.gov/servlets/purl/1319014. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1319014,

  title        = {Materials Data on YTiO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {YTiO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded to six equivalent O2- atoms to form distorted YO6 octahedra that share corners with six equivalent TiO5 trigonal bipyramids and edges with six equivalent YO6 octahedra. All Y–O bond lengths are 2.28 Å. Ti3+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share corners with six equivalent YO6 octahedra and corners with six equivalent TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are two shorter (1.99 Å) and three longer (2.03 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ti3+ atoms. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Ti3+ atom to form a mixture of edge and corner-sharing OY3Ti tetrahedra.},

  doi          = {10.17188/1319014},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1319014

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