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Title: Materials Data on YTiO3 by Materials Project

Abstract

YTiO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded to six equivalent O2- atoms to form distorted YO6 octahedra that share corners with six equivalent TiO5 trigonal bipyramids and edges with six equivalent YO6 octahedra. All Y–O bond lengths are 2.28 Å. Ti3+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share corners with six equivalent YO6 octahedra and corners with six equivalent TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are two shorter (1.99 Å) and three longer (2.03 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ti3+ atoms. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Ti3+ atom to form a mixture of edge and corner-sharing OY3Ti tetrahedra.

Authors:
Publication Date:
Other Number(s):
mvc-13995
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:
1319014
DOI:
https://doi.org/10.17188/1319014

Citation Formats

The Materials Project. Materials Data on YTiO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1319014.
The Materials Project. Materials Data on YTiO3 by Materials Project. United States. doi:https://doi.org/10.17188/1319014
The Materials Project. 2020. "Materials Data on YTiO3 by Materials Project". United States. doi:https://doi.org/10.17188/1319014. https://www.osti.gov/servlets/purl/1319014. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1319014,
title = {Materials Data on YTiO3 by Materials Project},
author = {The Materials Project},
abstractNote = {YTiO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded to six equivalent O2- atoms to form distorted YO6 octahedra that share corners with six equivalent TiO5 trigonal bipyramids and edges with six equivalent YO6 octahedra. All Y–O bond lengths are 2.28 Å. Ti3+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share corners with six equivalent YO6 octahedra and corners with six equivalent TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are two shorter (1.99 Å) and three longer (2.03 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ti3+ atoms. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Ti3+ atom to form a mixture of edge and corner-sharing OY3Ti tetrahedra.},
doi = {10.17188/1319014},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}