U.S. Department of EnergyOffice of Scientific and Technical Information
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
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; O-Sc-Ti; ScTiO3; crystal structure
- OSTI Identifier:
- 1678959
- DOI:
- https://doi.org/10.17188/1678959
Citation Formats
Materials Data on ScTiO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1678959.
Materials Data on ScTiO3 by Materials Project. United States. doi:https://doi.org/10.17188/1678959
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 04:00:00 UTC 2020
@article{osti_1678959,
title = {Materials Data on ScTiO3 by 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}
}