U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on YCrO3 by Materials Project
Abstract
YCrO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded to six equivalent O2- atoms to form distorted YO6 octahedra that share corners with six equivalent CrO5 trigonal bipyramids and edges with six equivalent YO6 octahedra. All Y–O bond lengths are 2.29 Å. Cr3+ is bonded to five O2- atoms to form CrO5 trigonal bipyramids that share corners with six equivalent YO6 octahedra and corners with six equivalent CrO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are two shorter (1.97 Å) and three longer (2.03 Å) Cr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Cr3+ atoms. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Cr3+ atom to form a mixture of corner and edge-sharing OY3Cr tetrahedra.
- Authors:
- Publication Date:
- Other Number(s):
- mvc-3569
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- 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)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; YCrO3; Cr-O-Y
- OSTI Identifier:
- 1320620
- DOI:
- https://doi.org/10.17188/1320620
Citation Formats
The Materials Project. Materials Data on YCrO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1320620.
The Materials Project. Materials Data on YCrO3 by Materials Project. United States. doi:https://doi.org/10.17188/1320620
The Materials Project. 2020.
"Materials Data on YCrO3 by Materials Project". United States. doi:https://doi.org/10.17188/1320620. https://www.osti.gov/servlets/purl/1320620. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1320620,
title = {Materials Data on YCrO3 by Materials Project},
author = {The Materials Project},
abstractNote = {YCrO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded to six equivalent O2- atoms to form distorted YO6 octahedra that share corners with six equivalent CrO5 trigonal bipyramids and edges with six equivalent YO6 octahedra. All Y–O bond lengths are 2.29 Å. Cr3+ is bonded to five O2- atoms to form CrO5 trigonal bipyramids that share corners with six equivalent YO6 octahedra and corners with six equivalent CrO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are two shorter (1.97 Å) and three longer (2.03 Å) Cr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Cr3+ atoms. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Cr3+ atom to form a mixture of corner and edge-sharing OY3Cr tetrahedra.},
doi = {10.17188/1320620},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Aug 03 00:00:00 EDT 2020},
month = {Mon Aug 03 00:00:00 EDT 2020}
}