Materials Data on YScO3 by Materials Project

doi:10.17188/1298604

Title: Materials Data on YScO3 by Materials Project

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Abstract

YScO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.63 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent ScO5 trigonal bipyramids and edges with three equivalent ScO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.32–2.47 Å. Sc3+ is bonded to five O2- atoms to form ScO5 trigonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, corners with six equivalent ScO5 trigonal bipyramids, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Sc–O bond distances ranging from 2.05–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Y3+ and one Sc3+ atom to form OY3Sc tetrahedra that share corners with ten OY3Sc tetrahedra, corners with two equivalent OYSc3 trigonal pyramids, edges with three equivalent OY3Sc tetrahedra, and edges with two equivalent OYSc3 trigonal pyramids. In the second O2- site, O2-more »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-769007

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; YScO3; O-Sc-Y

OSTI Identifier:: 1298604

DOI:: https://doi.org/10.17188/1298604

Citation Formats


                    The Materials Project. Materials Data on YScO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1298604.

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                    The Materials Project. Materials Data on YScO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1298604

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                    The Materials Project. 2020.  
"Materials Data on YScO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1298604.  https://www.osti.gov/servlets/purl/1298604. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1298604,

  title        = {Materials Data on YScO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {YScO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.63 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent ScO5 trigonal bipyramids and edges with three equivalent ScO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.32–2.47 Å. Sc3+ is bonded to five O2- atoms to form ScO5 trigonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, corners with six equivalent ScO5 trigonal bipyramids, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Sc–O bond distances ranging from 2.05–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Y3+ and one Sc3+ atom to form OY3Sc tetrahedra that share corners with ten OY3Sc tetrahedra, corners with two equivalent OYSc3 trigonal pyramids, edges with three equivalent OY3Sc tetrahedra, and edges with two equivalent OYSc3 trigonal pyramids. In the second O2- site, O2- is bonded to three Y3+ and one Sc3+ atom to form distorted OY3Sc tetrahedra that share corners with ten OY3Sc tetrahedra, corners with four equivalent OYSc3 trigonal pyramids, edges with three equivalent OY3Sc tetrahedra, and an edgeedge with one OYSc3 trigonal pyramid. In the third O2- site, O2- is bonded to one Y3+ and three equivalent Sc3+ atoms to form distorted OYSc3 trigonal pyramids that share corners with six equivalent OY3Sc tetrahedra, corners with six OYSc3 trigonal pyramids, and edges with three equivalent OY3Sc tetrahedra. In the fourth O2- site, O2- is bonded to one Y3+ and three equivalent Sc3+ atoms to form distorted OYSc3 trigonal pyramids that share corners with six equivalent OY3Sc tetrahedra, corners with six equivalent OYSc3 trigonal pyramids, and edges with three equivalent OY3Sc tetrahedra.},

  doi          = {10.17188/1298604},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1298604

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