U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on SmYO3 by Materials Project
Abstract
SmYO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with five equivalent YO6 octahedra, corners with six equivalent SmO6 octahedra, edges with two equivalent YO6 octahedra, and a faceface with one YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–76°. There are a spread of Sm–O bond distances ranging from 2.31–2.54 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with five equivalent SmO6 octahedra, corners with six equivalent YO6 octahedra, edges with two equivalent SmO6 octahedra, and a faceface with one SmO6 octahedra. The corner-sharing octahedra tilt angles range from 47–76°. There are a spread of Y–O bond distances ranging from 2.26–2.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing OSm2Y2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing OSm2Y2 tetrahedra. In the third O2-more »
- Publication Date:
- Other Number(s):
- mp-755685
- 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-Sm-Y; SmYO3; crystal structure
- OSTI Identifier:
- 1290157
- DOI:
- https://doi.org/10.17188/1290157
Citation Formats
Materials Data on SmYO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1290157.
Materials Data on SmYO3 by Materials Project. United States. doi:https://doi.org/10.17188/1290157
2020.
"Materials Data on SmYO3 by Materials Project". United States. doi:https://doi.org/10.17188/1290157. https://www.osti.gov/servlets/purl/1290157. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1290157,
title = {Materials Data on SmYO3 by Materials Project},
abstractNote = {SmYO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with five equivalent YO6 octahedra, corners with six equivalent SmO6 octahedra, edges with two equivalent YO6 octahedra, and a faceface with one YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–76°. There are a spread of Sm–O bond distances ranging from 2.31–2.54 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with five equivalent SmO6 octahedra, corners with six equivalent YO6 octahedra, edges with two equivalent SmO6 octahedra, and a faceface with one SmO6 octahedra. The corner-sharing octahedra tilt angles range from 47–76°. There are a spread of Y–O bond distances ranging from 2.26–2.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing OSm2Y2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing OSm2Y2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing OSm2Y2 trigonal pyramids.},
doi = {10.17188/1290157},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}