U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ScTiO3 by Materials Project
Abstract
ScTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Sc2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.80 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Ti–O bond distances ranging from 2.01–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sc2+ and two equivalent Ti4+ atoms to form distorted corner-sharing OSc2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sc2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sc2+ and two equivalent Ti4+ atoms.
- Publication Date:
- Other Number(s):
- mp-754092
- 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; crystal structure; O-Sc-Ti; ScTiO3
- OSTI Identifier:
- 1289242
- DOI:
- https://doi.org/10.17188/1289242
Citation Formats
Materials Data on ScTiO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1289242.
Materials Data on ScTiO3 by Materials Project. United States. doi:https://doi.org/10.17188/1289242
2020.
"Materials Data on ScTiO3 by Materials Project". United States. doi:https://doi.org/10.17188/1289242. https://www.osti.gov/servlets/purl/1289242. Pub date:Thu Apr 30 20:00:00 EDT 2020
@article{osti_1289242,
title = {Materials Data on ScTiO3 by Materials Project},
abstractNote = {ScTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Sc2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.80 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Ti–O bond distances ranging from 2.01–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sc2+ and two equivalent Ti4+ atoms to form distorted corner-sharing OSc2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sc2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sc2+ and two equivalent Ti4+ atoms.},
doi = {10.17188/1289242},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}