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

Abstract

ScAl3C3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Sc3+ is bonded to six C4- atoms to form ScC6 octahedra that share corners with six AlC4 tetrahedra, edges with six equivalent ScC6 octahedra, and edges with six AlC4 tetrahedra. There are three shorter (2.39 Å) and three longer (2.47 Å) Sc–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 ScC6 octahedra, corners with seven AlC4 tetrahedra, and edges with three equivalent ScC6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are one shorter (2.04 Å) and three longer (2.05 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 ScC6 octahedra, corners with seven AlC4 tetrahedra, and edges with three equivalent ScC6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are one shorter (2.02 Å) and three longer (2.09 Å) Al–C bond lengths. In the third Al3+ site, Al3+ is bonded in a distorted trigonal planar geometry to four C4- atoms. There are three shorter (1.95 Å)more » and one longer (2.58 Å) Al–C bond lengths. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to five Al3+ atoms to form CAl5 trigonal bipyramids that share corners with three equivalent CSc3Al3 octahedra and corners with six equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 68°. In the second C4- site, C4- is bonded in a 3-coordinate geometry to three equivalent Sc3+ and four Al3+ atoms. In the third C4- site, C4- is bonded to three equivalent Sc3+ and three equivalent Al3+ atoms to form CSc3Al3 octahedra that share corners with three equivalent CAl5 trigonal bipyramids and edges with six equivalent CSc3Al3 octahedra.« less

Publication Date:
Other Number(s):
mp-568400
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Sc(AlC)3; Al-C-Sc
OSTI Identifier:
1274421
DOI:
10.17188/1274421

Citation Formats

The Materials Project. Materials Data on Sc(AlC)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274421.
The Materials Project. Materials Data on Sc(AlC)3 by Materials Project. United States. doi:10.17188/1274421.
The Materials Project. 2020. "Materials Data on Sc(AlC)3 by Materials Project". United States. doi:10.17188/1274421. https://www.osti.gov/servlets/purl/1274421. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1274421,
title = {Materials Data on Sc(AlC)3 by Materials Project},
author = {The Materials Project},
abstractNote = {ScAl3C3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Sc3+ is bonded to six C4- atoms to form ScC6 octahedra that share corners with six AlC4 tetrahedra, edges with six equivalent ScC6 octahedra, and edges with six AlC4 tetrahedra. There are three shorter (2.39 Å) and three longer (2.47 Å) Sc–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 ScC6 octahedra, corners with seven AlC4 tetrahedra, and edges with three equivalent ScC6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are one shorter (2.04 Å) and three longer (2.05 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 ScC6 octahedra, corners with seven AlC4 tetrahedra, and edges with three equivalent ScC6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are one shorter (2.02 Å) and three longer (2.09 Å) Al–C bond lengths. In the third Al3+ site, Al3+ is bonded in a distorted trigonal planar geometry to four C4- atoms. There are three shorter (1.95 Å) and one longer (2.58 Å) Al–C bond lengths. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to five Al3+ atoms to form CAl5 trigonal bipyramids that share corners with three equivalent CSc3Al3 octahedra and corners with six equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 68°. In the second C4- site, C4- is bonded in a 3-coordinate geometry to three equivalent Sc3+ and four Al3+ atoms. In the third C4- site, C4- is bonded to three equivalent Sc3+ and three equivalent Al3+ atoms to form CSc3Al3 octahedra that share corners with three equivalent CAl5 trigonal bipyramids and edges with six equivalent CSc3Al3 octahedra.},
doi = {10.17188/1274421},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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