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

Abstract

ScAl3C3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent C4- atoms to form ScC6 octahedra that share corners with six equivalent AlC4 tetrahedra, edges with six equivalent ScC6 octahedra, and edges with six equivalent AlC4 tetrahedra. All Sc–C bond lengths are 2.42 Å. There are two 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 equivalent AlC4 tetrahedra, and edges with three equivalent ScC6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are one shorter (2.03 Å) and three longer (2.07 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All Al–C bond lengths are 1.94 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Sc3+ and three equivalent Al3+ atoms to form distorted CSc3Al3 octahedra that share corners with three equivalent CSc3Al3 octahedra, corners with three equivalent CAl5 trigonal bipyramids, and edges with nine equivalent CSc3Al3 octahedra. The corner-sharing octahedral tilt angles are 0°. In themore » second C4- site, C4- is bonded to five Al3+ atoms to form CAl5 trigonal bipyramids that share corners with six equivalent CSc3Al3 octahedra and corners with six equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 70°.« less

Publication Date:
Other Number(s):
mp-4798
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:
1208405
DOI:
https://doi.org/10.17188/1208405

Citation Formats

The Materials Project. Materials Data on Sc(AlC)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1208405.
The Materials Project. Materials Data on Sc(AlC)3 by Materials Project. United States. doi:https://doi.org/10.17188/1208405
The Materials Project. 2020. "Materials Data on Sc(AlC)3 by Materials Project". United States. doi:https://doi.org/10.17188/1208405. https://www.osti.gov/servlets/purl/1208405. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1208405,
title = {Materials Data on Sc(AlC)3 by Materials Project},
author = {The Materials Project},
abstractNote = {ScAl3C3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent C4- atoms to form ScC6 octahedra that share corners with six equivalent AlC4 tetrahedra, edges with six equivalent ScC6 octahedra, and edges with six equivalent AlC4 tetrahedra. All Sc–C bond lengths are 2.42 Å. There are two 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 equivalent AlC4 tetrahedra, and edges with three equivalent ScC6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are one shorter (2.03 Å) and three longer (2.07 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All Al–C bond lengths are 1.94 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Sc3+ and three equivalent Al3+ atoms to form distorted CSc3Al3 octahedra that share corners with three equivalent CSc3Al3 octahedra, corners with three equivalent CAl5 trigonal bipyramids, and edges with nine equivalent CSc3Al3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded to five Al3+ atoms to form CAl5 trigonal bipyramids that share corners with six equivalent CSc3Al3 octahedra and corners with six equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 70°.},
doi = {10.17188/1208405},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}