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Title: Materials Data on Gd3YO6 by Materials Project

Abstract

Gd3YO6 crystallizes in the orthorhombic Cmc2_1 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 2.28–2.87 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share a cornercorner with one YO5 trigonal bipyramid, edges with two equivalent GdO7 pentagonal bipyramids, and an edgeedge with one YO5 trigonal bipyramid. There are a spread of Gd–O bond distances ranging from 2.32–2.54 Å. Y3+ is bonded to five O2- atoms to form distorted YO5 trigonal bipyramids that share a cornercorner with one GdO7 pentagonal bipyramid, corners with two equivalent YO5 trigonal bipyramids, and an edgeedge with one GdO7 pentagonal bipyramid. There are a spread of Y–O bond distances ranging from 2.16–2.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the second O2- site, O2- is bonded to three Gd3+ and one Y3+ atom to form a mixture of distorted edge andmore » corner-sharing OGd3Y tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Gd3+ and two equivalent Y3+ atoms. In the fourth O2- site, O2- is bonded to three Gd3+ and one Y3+ atom to form distorted OGd3Y tetrahedra that share corners with twelve OGd4 tetrahedra and edges with two equivalent OGd3Y tetrahedra.« less

Publication Date:
Other Number(s):
mp-755650
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Gd3YO6; Gd-O-Y
OSTI Identifier:
1290122
DOI:
10.17188/1290122

Citation Formats

The Materials Project. Materials Data on Gd3YO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290122.
The Materials Project. Materials Data on Gd3YO6 by Materials Project. United States. doi:10.17188/1290122.
The Materials Project. 2020. "Materials Data on Gd3YO6 by Materials Project". United States. doi:10.17188/1290122. https://www.osti.gov/servlets/purl/1290122. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1290122,
title = {Materials Data on Gd3YO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Gd3YO6 crystallizes in the orthorhombic Cmc2_1 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 2.28–2.87 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share a cornercorner with one YO5 trigonal bipyramid, edges with two equivalent GdO7 pentagonal bipyramids, and an edgeedge with one YO5 trigonal bipyramid. There are a spread of Gd–O bond distances ranging from 2.32–2.54 Å. Y3+ is bonded to five O2- atoms to form distorted YO5 trigonal bipyramids that share a cornercorner with one GdO7 pentagonal bipyramid, corners with two equivalent YO5 trigonal bipyramids, and an edgeedge with one GdO7 pentagonal bipyramid. There are a spread of Y–O bond distances ranging from 2.16–2.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the second O2- site, O2- is bonded to three Gd3+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing OGd3Y tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Gd3+ and two equivalent Y3+ atoms. In the fourth O2- site, O2- is bonded to three Gd3+ and one Y3+ atom to form distorted OGd3Y tetrahedra that share corners with twelve OGd4 tetrahedra and edges with two equivalent OGd3Y tetrahedra.},
doi = {10.17188/1290122},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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