U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Y(AlC)3 by Materials Project
Abstract
YAl3C3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Y3+ is bonded to six C4- atoms to form YC6 octahedra that share corners with six AlC4 tetrahedra, edges with six equivalent YC6 octahedra, and edges with six AlC4 tetrahedra. There are three shorter (2.55 Å) and three longer (2.58 Å) Y–C bond lengths. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent YC6 octahedra, corners with seven AlC4 tetrahedra, and edges with three equivalent YC6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are one shorter (2.01 Å) and three longer (2.11 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent YC6 octahedra, corners with seven AlC4 tetrahedra, and edges with three equivalent YC6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are one shorter (2.02 Å) and three longer (2.10 Å) Al–C bond lengths. In the third Al3+ site, Al3+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All Al–C bond lengths are 1.99more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1104050
- 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; Y(AlC)3; Al-C-Y
- OSTI Identifier:
- 1700049
- DOI:
- https://doi.org/10.17188/1700049
Citation Formats
The Materials Project. Materials Data on Y(AlC)3 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1700049.
The Materials Project. Materials Data on Y(AlC)3 by Materials Project. United States. doi:https://doi.org/10.17188/1700049
The Materials Project. 2019.
"Materials Data on Y(AlC)3 by Materials Project". United States. doi:https://doi.org/10.17188/1700049. https://www.osti.gov/servlets/purl/1700049. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1700049,
title = {Materials Data on Y(AlC)3 by Materials Project},
author = {The Materials Project},
abstractNote = {YAl3C3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Y3+ is bonded to six C4- atoms to form YC6 octahedra that share corners with six AlC4 tetrahedra, edges with six equivalent YC6 octahedra, and edges with six AlC4 tetrahedra. There are three shorter (2.55 Å) and three longer (2.58 Å) Y–C bond lengths. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent YC6 octahedra, corners with seven AlC4 tetrahedra, and edges with three equivalent YC6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are one shorter (2.01 Å) and three longer (2.11 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent YC6 octahedra, corners with seven AlC4 tetrahedra, and edges with three equivalent YC6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are one shorter (2.02 Å) and three longer (2.10 Å) Al–C bond lengths. In the third Al3+ site, Al3+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All Al–C bond lengths are 1.99 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded in a 6-coordinate geometry to three equivalent Y3+ and three equivalent Al3+ atoms. In the second C4- site, C4- is bonded to three equivalent Y3+ and three equivalent Al3+ atoms to form distorted CY3Al3 octahedra that share corners with three equivalent CAl5 trigonal bipyramids and edges with six equivalent CY3Al3 octahedra. In the third C4- site, C4- is bonded to five Al3+ atoms to form CAl5 trigonal bipyramids that share corners with three equivalent CY3Al3 octahedra and corners with six equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 70°.},
doi = {10.17188/1700049},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jan 12 00:00:00 EST 2019},
month = {Sat Jan 12 00:00:00 EST 2019}
}