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Title: Materials Data on YTiO3 by Materials Project

Abstract

YTiO3 crystallizes in the hexagonal P6_3cm 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 2.27–2.54 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent TiO5 trigonal bipyramids and edges with three equivalent TiO5 trigonal bipyramids. There are six shorter (2.31 Å) and one longer (2.37 Å) Y–O bond lengths. Ti3+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, corners with six equivalent TiO5 trigonal bipyramids, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.97–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three equivalent Ti3+ atoms to form distorted OYTi3 trigonal pyramids that share corners with six equivalent OY3Ti tetrahedra, corners with six OYTi3 trigonal pyramids, and edges with three equivalent OY3Ti tetrahedra. In the second O2- site, O2- is bondedmore » to one Y3+ and three equivalent Ti3+ atoms to form distorted OYTi3 trigonal pyramids that share corners with six equivalent OY3Ti tetrahedra, corners with six equivalent OYTi3 trigonal pyramids, and edges with three equivalent OY3Ti tetrahedra. In the third O2- site, O2- is bonded to three Y3+ and one Ti3+ atom to form distorted OY3Ti tetrahedra that share corners with ten OY3Ti tetrahedra, corners with four equivalent OYTi3 trigonal pyramids, edges with three equivalent OY3Ti tetrahedra, and an edgeedge with one OYTi3 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Y3+ and one Ti3+ atom to form OY3Ti tetrahedra that share corners with ten OY3Ti tetrahedra, corners with two equivalent OYTi3 trigonal pyramids, edges with three equivalent OY3Ti tetrahedra, and edges with two equivalent OYTi3 trigonal pyramids.« less

Authors:
Publication Date:
Other Number(s):
mvc-3431
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; YTiO3; O-Ti-Y
OSTI Identifier:
1320571
DOI:
https://doi.org/10.17188/1320571

Citation Formats

The Materials Project. Materials Data on YTiO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1320571.
The Materials Project. Materials Data on YTiO3 by Materials Project. United States. doi:https://doi.org/10.17188/1320571
The Materials Project. 2020. "Materials Data on YTiO3 by Materials Project". United States. doi:https://doi.org/10.17188/1320571. https://www.osti.gov/servlets/purl/1320571. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1320571,
title = {Materials Data on YTiO3 by Materials Project},
author = {The Materials Project},
abstractNote = {YTiO3 crystallizes in the hexagonal P6_3cm 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 2.27–2.54 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent TiO5 trigonal bipyramids and edges with three equivalent TiO5 trigonal bipyramids. There are six shorter (2.31 Å) and one longer (2.37 Å) Y–O bond lengths. Ti3+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, corners with six equivalent TiO5 trigonal bipyramids, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.97–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three equivalent Ti3+ atoms to form distorted OYTi3 trigonal pyramids that share corners with six equivalent OY3Ti tetrahedra, corners with six OYTi3 trigonal pyramids, and edges with three equivalent OY3Ti tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Ti3+ atoms to form distorted OYTi3 trigonal pyramids that share corners with six equivalent OY3Ti tetrahedra, corners with six equivalent OYTi3 trigonal pyramids, and edges with three equivalent OY3Ti tetrahedra. In the third O2- site, O2- is bonded to three Y3+ and one Ti3+ atom to form distorted OY3Ti tetrahedra that share corners with ten OY3Ti tetrahedra, corners with four equivalent OYTi3 trigonal pyramids, edges with three equivalent OY3Ti tetrahedra, and an edgeedge with one OYTi3 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Y3+ and one Ti3+ atom to form OY3Ti tetrahedra that share corners with ten OY3Ti tetrahedra, corners with two equivalent OYTi3 trigonal pyramids, edges with three equivalent OY3Ti tetrahedra, and edges with two equivalent OYTi3 trigonal pyramids.},
doi = {10.17188/1320571},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}