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Title: Materials Data on YTiO3 by Materials Project

Abstract

YTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.73 Å. Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. All Ti–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Y3+ and two equivalent Ti3+ atoms. In the second O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Ti3+ atoms to form distorted corner-sharing OY2Ti2 trigonal pyramids.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-4355
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; YTiO3; O-Ti-Y
OSTI Identifier:
1208093
DOI:
10.17188/1208093

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on YTiO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1208093.
Persson, Kristin, & Project, Materials. Materials Data on YTiO3 by Materials Project. United States. doi:10.17188/1208093.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on YTiO3 by Materials Project". United States. doi:10.17188/1208093. https://www.osti.gov/servlets/purl/1208093. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1208093,
title = {Materials Data on YTiO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {YTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.73 Å. Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. All Ti–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Y3+ and two equivalent Ti3+ atoms. In the second O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Ti3+ atoms to form distorted corner-sharing OY2Ti2 trigonal pyramids.},
doi = {10.17188/1208093},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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