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

Abstract

Tb(AlC)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb3+ is bonded to six equivalent C4- atoms to form TbC6 octahedra that share corners with six equivalent AlC4 tetrahedra, edges with six equivalent TbC6 octahedra, and edges with six equivalent AlC4 tetrahedra. All Tb–C bond lengths are 2.57 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 TbC6 octahedra, corners with seven equivalent AlC4 tetrahedra, and edges with three equivalent TbC6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are one shorter (2.02 Å) and three longer (2.11 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 1.99 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 6-coordinate geometry to three equivalent Tb3+ and three equivalent Al3+ atoms. In the second C4- site, C4- is bonded to five Al3+ atoms to form corner-sharing CAl5 trigonal bipyramids.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-972049
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; Tb(AlC)3; Al-C-Tb
OSTI Identifier:
1272797
DOI:
10.17188/1272797

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Tb(AlC)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1272797.
Persson, Kristin, & Project, Materials. Materials Data on Tb(AlC)3 by Materials Project. United States. doi:10.17188/1272797.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Tb(AlC)3 by Materials Project". United States. doi:10.17188/1272797. https://www.osti.gov/servlets/purl/1272797. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1272797,
title = {Materials Data on Tb(AlC)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Tb(AlC)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb3+ is bonded to six equivalent C4- atoms to form TbC6 octahedra that share corners with six equivalent AlC4 tetrahedra, edges with six equivalent TbC6 octahedra, and edges with six equivalent AlC4 tetrahedra. All Tb–C bond lengths are 2.57 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 TbC6 octahedra, corners with seven equivalent AlC4 tetrahedra, and edges with three equivalent TbC6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are one shorter (2.02 Å) and three longer (2.11 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 1.99 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 6-coordinate geometry to three equivalent Tb3+ and three equivalent Al3+ atoms. In the second C4- site, C4- is bonded to five Al3+ atoms to form corner-sharing CAl5 trigonal bipyramids.},
doi = {10.17188/1272797},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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