DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on U(AlC)3 by Materials Project

Abstract

UAl3C3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. U3+ is bonded to six C4- atoms to form UC6 octahedra that share corners with six AlC4 tetrahedra, edges with six equivalent UC6 octahedra, and edges with six AlC4 tetrahedra. There are three shorter (2.54 Å) and three longer (2.57 Å) U–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 UC6 octahedra, corners with seven AlC4 tetrahedra, and edges with three equivalent UC6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are one shorter (2.02 Å) and three longer (2.08 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 UC6 octahedra, corners with seven AlC4 tetrahedra, and edges with three equivalent UC6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are one shorter (2.04 Å) and three longer (2.06 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 1.96more » Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent U3+ and three equivalent Al3+ atoms to form distorted CU3Al3 octahedra that share corners with three equivalent CAl5 trigonal bipyramids and edges with six equivalent CU3Al3 octahedra. In the second C4- site, C4- is bonded in a 3-coordinate geometry to three equivalent U3+ and three equivalent Al3+ atoms. In the third C4- site, C4- is bonded to five Al3+ atoms to form CAl5 trigonal bipyramids that share corners with three equivalent CU3Al3 octahedra and corners with six equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 70°.« less

Authors:
Publication Date:
Other Number(s):
mp-568155
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; U(AlC)3; Al-C-U
OSTI Identifier:
1274277
DOI:
https://doi.org/10.17188/1274277

Citation Formats

The Materials Project. Materials Data on U(AlC)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274277.
The Materials Project. Materials Data on U(AlC)3 by Materials Project. United States. doi:https://doi.org/10.17188/1274277
The Materials Project. 2020. "Materials Data on U(AlC)3 by Materials Project". United States. doi:https://doi.org/10.17188/1274277. https://www.osti.gov/servlets/purl/1274277. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1274277,
title = {Materials Data on U(AlC)3 by Materials Project},
author = {The Materials Project},
abstractNote = {UAl3C3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. U3+ is bonded to six C4- atoms to form UC6 octahedra that share corners with six AlC4 tetrahedra, edges with six equivalent UC6 octahedra, and edges with six AlC4 tetrahedra. There are three shorter (2.54 Å) and three longer (2.57 Å) U–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 UC6 octahedra, corners with seven AlC4 tetrahedra, and edges with three equivalent UC6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are one shorter (2.02 Å) and three longer (2.08 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 UC6 octahedra, corners with seven AlC4 tetrahedra, and edges with three equivalent UC6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are one shorter (2.04 Å) and three longer (2.06 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 1.96 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent U3+ and three equivalent Al3+ atoms to form distorted CU3Al3 octahedra that share corners with three equivalent CAl5 trigonal bipyramids and edges with six equivalent CU3Al3 octahedra. In the second C4- site, C4- is bonded in a 3-coordinate geometry to three equivalent U3+ and three equivalent Al3+ atoms. In the third C4- site, C4- is bonded to five Al3+ atoms to form CAl5 trigonal bipyramids that share corners with three equivalent CU3Al3 octahedra and corners with six equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 70°.},
doi = {10.17188/1274277},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}