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Title: Materials Data on LuGaO3 by Materials Project

Abstract

LuGaO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.23–2.47 Å. In the second Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with three equivalent GaO5 trigonal bipyramids and edges with three equivalent GaO5 trigonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.23–2.35 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share a cornercorner with one LuO7 pentagonal bipyramid, corners with six equivalent GaO5 trigonal bipyramids, and an edgeedge with one LuO7 pentagonal bipyramid. There are a spread of Ga–O bond distances ranging from 1.91–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Lu3+ and one Ga3+ atom to form OLu3Ga tetrahedra that share corners with ten OLu3Ga tetrahedra, corners with two equivalent OLuGa3 trigonal pyramids, edges with three equivalent OLu3Ga tetrahedra, and edges with two equivalent OLuGa3 trigonal pyramids. In the second O2- site, O2-more » is bonded to three Lu3+ and one Ga3+ atom to form distorted OLu3Ga tetrahedra that share corners with ten OLu3Ga tetrahedra, corners with four equivalent OLuGa3 trigonal pyramids, edges with three equivalent OLu3Ga tetrahedra, and an edgeedge with one OLuGa3 trigonal pyramid. In the third O2- site, O2- is bonded to one Lu3+ and three equivalent Ga3+ atoms to form distorted OLuGa3 trigonal pyramids that share corners with six equivalent OLu3Ga tetrahedra, corners with six OLuGa3 trigonal pyramids, and edges with three equivalent OLu3Ga tetrahedra. In the fourth O2- site, O2- is bonded to one Lu3+ and three equivalent Ga3+ atoms to form OLuGa3 trigonal pyramids that share corners with six equivalent OLu3Ga tetrahedra, corners with six equivalent OLuGa3 trigonal pyramids, and edges with three equivalent OLu3Ga tetrahedra.« less

Publication Date:
Other Number(s):
mp-768505
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; LuGaO3; Ga-Lu-O
OSTI Identifier:
1298441
DOI:
10.17188/1298441

Citation Formats

The Materials Project. Materials Data on LuGaO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298441.
The Materials Project. Materials Data on LuGaO3 by Materials Project. United States. doi:10.17188/1298441.
The Materials Project. 2020. "Materials Data on LuGaO3 by Materials Project". United States. doi:10.17188/1298441. https://www.osti.gov/servlets/purl/1298441. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1298441,
title = {Materials Data on LuGaO3 by Materials Project},
author = {The Materials Project},
abstractNote = {LuGaO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.23–2.47 Å. In the second Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with three equivalent GaO5 trigonal bipyramids and edges with three equivalent GaO5 trigonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.23–2.35 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share a cornercorner with one LuO7 pentagonal bipyramid, corners with six equivalent GaO5 trigonal bipyramids, and an edgeedge with one LuO7 pentagonal bipyramid. There are a spread of Ga–O bond distances ranging from 1.91–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Lu3+ and one Ga3+ atom to form OLu3Ga tetrahedra that share corners with ten OLu3Ga tetrahedra, corners with two equivalent OLuGa3 trigonal pyramids, edges with three equivalent OLu3Ga tetrahedra, and edges with two equivalent OLuGa3 trigonal pyramids. In the second O2- site, O2- is bonded to three Lu3+ and one Ga3+ atom to form distorted OLu3Ga tetrahedra that share corners with ten OLu3Ga tetrahedra, corners with four equivalent OLuGa3 trigonal pyramids, edges with three equivalent OLu3Ga tetrahedra, and an edgeedge with one OLuGa3 trigonal pyramid. In the third O2- site, O2- is bonded to one Lu3+ and three equivalent Ga3+ atoms to form distorted OLuGa3 trigonal pyramids that share corners with six equivalent OLu3Ga tetrahedra, corners with six OLuGa3 trigonal pyramids, and edges with three equivalent OLu3Ga tetrahedra. In the fourth O2- site, O2- is bonded to one Lu3+ and three equivalent Ga3+ atoms to form OLuGa3 trigonal pyramids that share corners with six equivalent OLu3Ga tetrahedra, corners with six equivalent OLuGa3 trigonal pyramids, and edges with three equivalent OLu3Ga tetrahedra.},
doi = {10.17188/1298441},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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