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Title: Materials Data on YTmO3 by Materials Project

Abstract

TmYO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Tm3+ is bonded to five O2- atoms to form corner-sharing TmO5 trigonal bipyramids. There are a spread of Tm–O bond distances ranging from 2.15–2.19 Å. 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 2.36–2.67 Å. In the second 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 2.32–2.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form OY3Tm tetrahedra that share corners with ten OY3Tm tetrahedra, corners with two equivalent OYTm3 trigonal pyramids, edges with three equivalent OY3Tm tetrahedra, and edges with two equivalent OYTm3 trigonal pyramids. In the second O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form distorted OY3Tm tetrahedra that share corners with ten OY3Tm tetrahedra, corners with four equivalent OYTm3 trigonal pyramids, edges with three equivalent OY3Tm tetrahedra, and an edgeedge with one OYTm3 trigonal pyramid.more » In the third O2- site, O2- is bonded to three equivalent Tm3+ and one Y3+ atom to form distorted OYTm3 trigonal pyramids that share corners with six equivalent OY3Tm tetrahedra, corners with six OYTm3 trigonal pyramids, and edges with three equivalent OY3Tm tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Tm3+ and one Y3+ atom to form distorted OYTm3 trigonal pyramids that share corners with six equivalent OY3Tm tetrahedra, corners with six equivalent OYTm3 trigonal pyramids, and edges with three equivalent OY3Tm tetrahedra.« less

Publication Date:
Other Number(s):
mp-768353
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; YTmO3; O-Tm-Y
OSTI Identifier:
1298380
DOI:
10.17188/1298380

Citation Formats

The Materials Project. Materials Data on YTmO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298380.
The Materials Project. Materials Data on YTmO3 by Materials Project. United States. doi:10.17188/1298380.
The Materials Project. 2020. "Materials Data on YTmO3 by Materials Project". United States. doi:10.17188/1298380. https://www.osti.gov/servlets/purl/1298380. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1298380,
title = {Materials Data on YTmO3 by Materials Project},
author = {The Materials Project},
abstractNote = {TmYO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Tm3+ is bonded to five O2- atoms to form corner-sharing TmO5 trigonal bipyramids. There are a spread of Tm–O bond distances ranging from 2.15–2.19 Å. 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 2.36–2.67 Å. In the second 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 2.32–2.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form OY3Tm tetrahedra that share corners with ten OY3Tm tetrahedra, corners with two equivalent OYTm3 trigonal pyramids, edges with three equivalent OY3Tm tetrahedra, and edges with two equivalent OYTm3 trigonal pyramids. In the second O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form distorted OY3Tm tetrahedra that share corners with ten OY3Tm tetrahedra, corners with four equivalent OYTm3 trigonal pyramids, edges with three equivalent OY3Tm tetrahedra, and an edgeedge with one OYTm3 trigonal pyramid. In the third O2- site, O2- is bonded to three equivalent Tm3+ and one Y3+ atom to form distorted OYTm3 trigonal pyramids that share corners with six equivalent OY3Tm tetrahedra, corners with six OYTm3 trigonal pyramids, and edges with three equivalent OY3Tm tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Tm3+ and one Y3+ atom to form distorted OYTm3 trigonal pyramids that share corners with six equivalent OY3Tm tetrahedra, corners with six equivalent OYTm3 trigonal pyramids, and edges with three equivalent OY3Tm tetrahedra.},
doi = {10.17188/1298380},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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