Materials Data on ErInO3 by Materials Project

doi:10.17188/1301111

Title: Materials Data on ErInO3 by Materials Project

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Abstract

ErInO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are six shorter (2.33 Å) and one longer (2.48 Å) Er–O bond lengths. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.26–2.42 Å. In3+ is bonded to five O2- atoms to form corner-sharing InO5 trigonal bipyramids. There are a spread of In–O bond distances ranging from 2.11–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Er3+ and one In3+ atom to form a mixture of corner and edge-sharing OEr3In tetrahedra. In the second O2- site, O2- is bonded to three Er3+ and one In3+ atom to form a mixture of distorted corner and edge-sharing OEr3In tetrahedra. In the third O2- site, O2- is bonded to one Er3+ and three equivalent In3+ atoms to form distorted OErIn3 tetrahedra that share corners with twelve OErIn3 tetrahedra and edges with three equivalent OEr3In tetrahedra. In the fourth O2- site, O2- ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-772217

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; ErInO3; Er-In-O

OSTI Identifier:: 1301111

DOI:: https://doi.org/10.17188/1301111

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                    The Materials Project. Materials Data on ErInO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1301111.

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                    The Materials Project. Materials Data on ErInO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1301111

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                    The Materials Project. 2020.  
"Materials Data on ErInO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1301111.  https://www.osti.gov/servlets/purl/1301111. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1301111,

  title        = {Materials Data on ErInO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ErInO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are six shorter (2.33 Å) and one longer (2.48 Å) Er–O bond lengths. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.26–2.42 Å. In3+ is bonded to five O2- atoms to form corner-sharing InO5 trigonal bipyramids. There are a spread of In–O bond distances ranging from 2.11–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Er3+ and one In3+ atom to form a mixture of corner and edge-sharing OEr3In tetrahedra. In the second O2- site, O2- is bonded to three Er3+ and one In3+ atom to form a mixture of distorted corner and edge-sharing OEr3In tetrahedra. In the third O2- site, O2- is bonded to one Er3+ and three equivalent In3+ atoms to form distorted OErIn3 tetrahedra that share corners with twelve OErIn3 tetrahedra and edges with three equivalent OEr3In tetrahedra. In the fourth O2- site, O2- is bonded to one Er3+ and three equivalent In3+ atoms to form OErIn3 tetrahedra that share corners with twelve OErIn3 tetrahedra and edges with three equivalent OEr3In tetrahedra.},

  doi          = {10.17188/1301111},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1301111

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