Materials Data on GdInO3 by Materials Project

doi:10.17188/1732613

Title: Materials Data on GdInO3 by Materials Project

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Abstract

GdInO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.37–2.61 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with three equivalent InO5 trigonal bipyramids and edges with three equivalent InO5 trigonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.34–2.49 Å. In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share a cornercorner with one GdO7 pentagonal bipyramid, corners with six equivalent InO5 trigonal bipyramids, and an edgeedge with one GdO7 pentagonal bipyramid. There are a spread of In–O bond distances ranging from 2.11–2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Gd3+ and one In3+ atom to form OGd3In tetrahedra that share corners with ten OGd3In tetrahedra, corners with two equivalent OGdIn3 trigonal pyramids, edges with three equivalent OGd3In tetrahedra, and edges with two equivalent OGdIn3 trigonal pyramids. In the second O2- site, O2-more »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1212640

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; GdInO3; Gd-In-O

OSTI Identifier:: 1732613

DOI:: https://doi.org/10.17188/1732613

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                    The Materials Project. Materials Data on GdInO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1732613.

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                    The Materials Project. Materials Data on GdInO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1732613

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                    The Materials Project. 2020.  
"Materials Data on GdInO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1732613.  https://www.osti.gov/servlets/purl/1732613. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1732613,

  title        = {Materials Data on GdInO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {GdInO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.37–2.61 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with three equivalent InO5 trigonal bipyramids and edges with three equivalent InO5 trigonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.34–2.49 Å. In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share a cornercorner with one GdO7 pentagonal bipyramid, corners with six equivalent InO5 trigonal bipyramids, and an edgeedge with one GdO7 pentagonal bipyramid. There are a spread of In–O bond distances ranging from 2.11–2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Gd3+ and one In3+ atom to form OGd3In tetrahedra that share corners with ten OGd3In tetrahedra, corners with two equivalent OGdIn3 trigonal pyramids, edges with three equivalent OGd3In tetrahedra, and edges with two equivalent OGdIn3 trigonal pyramids. In the second O2- site, O2- is bonded to three Gd3+ and one In3+ atom to form distorted OGd3In tetrahedra that share corners with ten OGd3In tetrahedra, corners with four equivalent OGdIn3 trigonal pyramids, edges with three equivalent OGd3In tetrahedra, and an edgeedge with one OGdIn3 trigonal pyramid. In the third O2- site, O2- is bonded to one Gd3+ and three equivalent In3+ atoms to form distorted OGdIn3 trigonal pyramids that share corners with six equivalent OGd3In tetrahedra, corners with six equivalent OGdIn3 trigonal pyramids, and edges with three equivalent OGd3In tetrahedra. In the fourth O2- site, O2- is bonded to one Gd3+ and three equivalent In3+ atoms to form distorted OGdIn3 trigonal pyramids that share corners with six equivalent OGd3In tetrahedra, corners with six OGdIn3 trigonal pyramids, and edges with three equivalent OGd3In tetrahedra.},

  doi          = {10.17188/1732613},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1732613

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