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Title: Materials Data on Y3GaO6 by Materials Project

Abstract

Y3GaO6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first 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 2.21–2.60 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one GaO4 tetrahedra, edges with two equivalent YO7 pentagonal bipyramids, and an edgeedge with one GaO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.28–2.45 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one YO7 pentagonal bipyramid and an edgeedge with one YO7 pentagonal bipyramid. There is one shorter (1.86 Å) and three longer (1.89 Å) Ga–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with six OY4 tetrahedra, corners with six equivalent OY3Ga trigonal pyramids, edges with three equivalent OY4 tetrahedra, and an edgeedge with one OY3Ga trigonal pyramid. In the second O2- site, O2- is bonded to threemore » Y3+ and one Ga3+ atom to form distorted OY3Ga tetrahedra that share corners with eight equivalent OY4 tetrahedra, corners with four equivalent OY3Ga trigonal pyramids, and edges with two equivalent OY3Ga trigonal pyramids. In the third O2- site, O2- is bonded to three Y3+ and one Ga3+ atom to form distorted OY3Ga trigonal pyramids that share corners with eight OY4 tetrahedra, corners with two equivalent OY3Ga trigonal pyramids, edges with two OY4 tetrahedra, and an edgeedge with one OY3Ga trigonal pyramid. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Y3+ and one Ga3+ atom.« less

Publication Date:
Other Number(s):
mp-554722
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; Y3GaO6; Ga-O-Y
OSTI Identifier:
1268062
DOI:
10.17188/1268062

Citation Formats

The Materials Project. Materials Data on Y3GaO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268062.
The Materials Project. Materials Data on Y3GaO6 by Materials Project. United States. doi:10.17188/1268062.
The Materials Project. 2020. "Materials Data on Y3GaO6 by Materials Project". United States. doi:10.17188/1268062. https://www.osti.gov/servlets/purl/1268062. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1268062,
title = {Materials Data on Y3GaO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Y3GaO6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first 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 2.21–2.60 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one GaO4 tetrahedra, edges with two equivalent YO7 pentagonal bipyramids, and an edgeedge with one GaO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.28–2.45 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one YO7 pentagonal bipyramid and an edgeedge with one YO7 pentagonal bipyramid. There is one shorter (1.86 Å) and three longer (1.89 Å) Ga–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with six OY4 tetrahedra, corners with six equivalent OY3Ga trigonal pyramids, edges with three equivalent OY4 tetrahedra, and an edgeedge with one OY3Ga trigonal pyramid. In the second O2- site, O2- is bonded to three Y3+ and one Ga3+ atom to form distorted OY3Ga tetrahedra that share corners with eight equivalent OY4 tetrahedra, corners with four equivalent OY3Ga trigonal pyramids, and edges with two equivalent OY3Ga trigonal pyramids. In the third O2- site, O2- is bonded to three Y3+ and one Ga3+ atom to form distorted OY3Ga trigonal pyramids that share corners with eight OY4 tetrahedra, corners with two equivalent OY3Ga trigonal pyramids, edges with two OY4 tetrahedra, and an edgeedge with one OY3Ga trigonal pyramid. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Y3+ and one Ga3+ atom.},
doi = {10.17188/1268062},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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