U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on YScO3 by Materials Project
Abstract
YScO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Y3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.91 Å. Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Sc–O bond distances ranging from 2.09–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Sc3+ atoms to form distorted corner-sharing OY2Sc2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Y3+ and two equivalent Sc3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Y3+ and two equivalent Sc3+ atoms.
- Publication Date:
- Other Number(s):
- mp-755165
- 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-Y; YScO3; crystal structure
- OSTI Identifier:
- 1289823
- DOI:
- https://doi.org/10.17188/1289823
Citation Formats
Materials Data on YScO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1289823.
Materials Data on YScO3 by Materials Project. United States. doi:https://doi.org/10.17188/1289823
2020.
"Materials Data on YScO3 by Materials Project". United States. doi:https://doi.org/10.17188/1289823. https://www.osti.gov/servlets/purl/1289823. Pub date:Tue Jul 14 04:00:00 UTC 2020
@article{osti_1289823,
title = {Materials Data on YScO3 by Materials Project},
abstractNote = {YScO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Y3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.91 Å. Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Sc–O bond distances ranging from 2.09–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Sc3+ atoms to form distorted corner-sharing OY2Sc2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Y3+ and two equivalent Sc3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Y3+ and two equivalent Sc3+ atoms.},
doi = {10.17188/1289823},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}