Materials Data on YInO3 by Materials Project

doi:10.17188/1261834

Title: Materials Data on YInO3 by Materials Project

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Abstract

YInO3 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 to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent InO5 trigonal bipyramids and edges with three equivalent InO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.30–2.45 Å. In the second 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 2.34–2.54 Å. In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, corners with six equivalent InO5 trigonal bipyramids, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of In–O bond distances ranging from 2.11–2.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Y3+ and one In3+ atom to form OY3In tetrahedra that share corners with twelve OYIn3 tetrahedra, edges with three equivalent OY3In tetrahedra, and edges with two equivalent OYIn3 trigonal pyramids. In the second O2- site, O2- is bonded to three Y3+ and onemore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-504607

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; YInO3; In-O-Y

OSTI Identifier:: 1261834

DOI:: https://doi.org/10.17188/1261834

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                    The Materials Project. Materials Data on YInO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1261834.

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                    The Materials Project. Materials Data on YInO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1261834

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                    The Materials Project. 2020.  
"Materials Data on YInO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1261834.  https://www.osti.gov/servlets/purl/1261834. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1261834,

  title        = {Materials Data on YInO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {YInO3 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 to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent InO5 trigonal bipyramids and edges with three equivalent InO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.30–2.45 Å. In the second 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 2.34–2.54 Å. In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, corners with six equivalent InO5 trigonal bipyramids, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of In–O bond distances ranging from 2.11–2.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Y3+ and one In3+ atom to form OY3In tetrahedra that share corners with twelve OYIn3 tetrahedra, edges with three equivalent OY3In tetrahedra, and edges with two equivalent OYIn3 trigonal pyramids. In the second O2- site, O2- is bonded to three Y3+ and one In3+ atom to form distorted OY3In tetrahedra that share corners with ten OY3In tetrahedra, corners with four equivalent OYIn3 trigonal pyramids, and edges with four OYIn3 tetrahedra. In the third O2- site, O2- is bonded to one Y3+ and three equivalent In3+ atoms to form distorted OYIn3 tetrahedra that share corners with six equivalent OY3In tetrahedra, corners with six equivalent OYIn3 trigonal pyramids, and edges with three equivalent OY3In tetrahedra. In the fourth O2- site, O2- is bonded to one Y3+ and three equivalent In3+ atoms to form distorted OYIn3 trigonal pyramids that share corners with nine OYIn3 tetrahedra, corners with three equivalent OYIn3 trigonal pyramids, and edges with three equivalent OY3In tetrahedra.},

  doi          = {10.17188/1261834},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1261834

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