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Title: Materials Data on ScTiO3 by Materials Project

Abstract

ScTiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sc2+ is bonded to six equivalent O2- atoms to form distorted ScO6 octahedra that share corners with nine equivalent TiO6 octahedra, edges with three equivalent ScO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are three shorter (2.07 Å) and three longer (2.21 Å) Sc–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with nine equivalent ScO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one ScO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are three shorter (2.03 Å) and three longer (2.11 Å) Ti–O bond lengths. O2- is bonded to two equivalent Sc2+ and two equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OSc2Ti2 trigonal pyramids.

Publication Date:
Other Number(s):
mp-1101375
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; ScTiO3; O-Sc-Ti
OSTI Identifier:
1678959
DOI:
https://doi.org/10.17188/1678959

Citation Formats

The Materials Project. Materials Data on ScTiO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1678959.
The Materials Project. Materials Data on ScTiO3 by Materials Project. United States. doi:https://doi.org/10.17188/1678959
The Materials Project. 2020. "Materials Data on ScTiO3 by Materials Project". United States. doi:https://doi.org/10.17188/1678959. https://www.osti.gov/servlets/purl/1678959. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1678959,
title = {Materials Data on ScTiO3 by Materials Project},
author = {The Materials Project},
abstractNote = {ScTiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sc2+ is bonded to six equivalent O2- atoms to form distorted ScO6 octahedra that share corners with nine equivalent TiO6 octahedra, edges with three equivalent ScO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are three shorter (2.07 Å) and three longer (2.21 Å) Sc–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with nine equivalent ScO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one ScO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are three shorter (2.03 Å) and three longer (2.11 Å) Ti–O bond lengths. O2- is bonded to two equivalent Sc2+ and two equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OSc2Ti2 trigonal pyramids.},
doi = {10.17188/1678959},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}