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Title: Materials Data on TmGaO3 by Materials Project

Abstract

TmGaO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.24–2.47 Å. In the second Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with three equivalent GaO5 trigonal bipyramids and edges with three equivalent GaO5 trigonal bipyramids. There are a spread of Tm–O bond distances ranging from 2.25–2.35 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share a cornercorner with one TmO7 pentagonal bipyramid, corners with six equivalent GaO5 trigonal bipyramids, and an edgeedge with one TmO7 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 Tm3+ and one Ga3+ atom to form OTm3Ga tetrahedra that share corners with ten OTm3Ga tetrahedra, corners with two equivalent OTmGa3 trigonal pyramids, edges with three equivalent OTm3Ga tetrahedra, and edges with two equivalent OTmGa3 trigonal pyramids. In the second O2- site, O2-more » is bonded to three Tm3+ and one Ga3+ atom to form distorted OTm3Ga tetrahedra that share corners with ten OTm3Ga tetrahedra, corners with four equivalent OTmGa3 trigonal pyramids, edges with three equivalent OTm3Ga tetrahedra, and an edgeedge with one OTmGa3 trigonal pyramid. In the third O2- site, O2- is bonded to one Tm3+ and three equivalent Ga3+ atoms to form distorted OTmGa3 trigonal pyramids that share corners with six equivalent OTm3Ga tetrahedra, corners with six OTmGa3 trigonal pyramids, and edges with three equivalent OTm3Ga tetrahedra. In the fourth O2- site, O2- is bonded to one Tm3+ and three equivalent Ga3+ atoms to form OTmGa3 trigonal pyramids that share corners with six equivalent OTm3Ga tetrahedra, corners with six equivalent OTmGa3 trigonal pyramids, and edges with three equivalent OTm3Ga tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-768469
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; TmGaO3; Ga-O-Tm
OSTI Identifier:
1298429
DOI:
10.17188/1298429

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on TmGaO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298429.
Persson, Kristin, & Project, Materials. Materials Data on TmGaO3 by Materials Project. United States. doi:10.17188/1298429.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on TmGaO3 by Materials Project". United States. doi:10.17188/1298429. https://www.osti.gov/servlets/purl/1298429. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1298429,
title = {Materials Data on TmGaO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {TmGaO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.24–2.47 Å. In the second Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with three equivalent GaO5 trigonal bipyramids and edges with three equivalent GaO5 trigonal bipyramids. There are a spread of Tm–O bond distances ranging from 2.25–2.35 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share a cornercorner with one TmO7 pentagonal bipyramid, corners with six equivalent GaO5 trigonal bipyramids, and an edgeedge with one TmO7 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 Tm3+ and one Ga3+ atom to form OTm3Ga tetrahedra that share corners with ten OTm3Ga tetrahedra, corners with two equivalent OTmGa3 trigonal pyramids, edges with three equivalent OTm3Ga tetrahedra, and edges with two equivalent OTmGa3 trigonal pyramids. In the second O2- site, O2- is bonded to three Tm3+ and one Ga3+ atom to form distorted OTm3Ga tetrahedra that share corners with ten OTm3Ga tetrahedra, corners with four equivalent OTmGa3 trigonal pyramids, edges with three equivalent OTm3Ga tetrahedra, and an edgeedge with one OTmGa3 trigonal pyramid. In the third O2- site, O2- is bonded to one Tm3+ and three equivalent Ga3+ atoms to form distorted OTmGa3 trigonal pyramids that share corners with six equivalent OTm3Ga tetrahedra, corners with six OTmGa3 trigonal pyramids, and edges with three equivalent OTm3Ga tetrahedra. In the fourth O2- site, O2- is bonded to one Tm3+ and three equivalent Ga3+ atoms to form OTmGa3 trigonal pyramids that share corners with six equivalent OTm3Ga tetrahedra, corners with six equivalent OTmGa3 trigonal pyramids, and edges with three equivalent OTm3Ga tetrahedra.},
doi = {10.17188/1298429},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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