Materials Data on Gd3YO6 by Materials Project

doi:10.17188/1288588

Title: Materials Data on Gd3YO6 by Materials Project

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Abstract

Gd3YO6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Gd3+ is bonded to six O2- atoms to form distorted GdO6 pentagonal pyramids that share corners with two YO6 octahedra, corners with four equivalent GdO6 pentagonal pyramids, edges with two YO6 octahedra, and edges with four equivalent GdO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of Gd–O bond distances ranging from 2.26–2.42 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent GdO6 pentagonal pyramids and edges with six equivalent GdO6 pentagonal pyramids. All Y–O bond lengths are 2.29 Å. In the second Y3+ site, Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent GdO6 pentagonal pyramids and edges with six equivalent GdO6 pentagonal pyramids. All Y–O bond lengths are 2.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Gd3+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing OGd3Y trigonal pyramids. In themore »« less

Authors:: The Materials Project

Publication Date:: 2020-08-03

Other Number(s):: mp-752434

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; Gd3YO6; Gd-O-Y

OSTI Identifier:: 1288588

DOI:: https://doi.org/10.17188/1288588

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                    The Materials Project. Materials Data on Gd3YO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288588.

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                    The Materials Project. Materials Data on Gd3YO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288588

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                    The Materials Project. 2020.  
"Materials Data on Gd3YO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288588.  https://www.osti.gov/servlets/purl/1288588. Pub date:Mon Aug 03 00:00:00 EDT 2020

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@article{osti_1288588,

  title        = {Materials Data on Gd3YO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Gd3YO6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Gd3+ is bonded to six O2- atoms to form distorted GdO6 pentagonal pyramids that share corners with two YO6 octahedra, corners with four equivalent GdO6 pentagonal pyramids, edges with two YO6 octahedra, and edges with four equivalent GdO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of Gd–O bond distances ranging from 2.26–2.42 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent GdO6 pentagonal pyramids and edges with six equivalent GdO6 pentagonal pyramids. All Y–O bond lengths are 2.29 Å. In the second Y3+ site, Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent GdO6 pentagonal pyramids and edges with six equivalent GdO6 pentagonal pyramids. All Y–O bond lengths are 2.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Gd3+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing OGd3Y trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Gd3+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing OGd3Y trigonal pyramids.},

  doi          = {10.17188/1288588},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {8}

}

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DOI: https://doi.org/10.17188/1288588

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