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DOE OSTI2020

Materials Data on TbAl3 by Materials Project

TbAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to twelve Al atoms to form a mixture of distorted corner and face-sharing TbAl12 cuboctahedra. There are a spread of Tb–Al bond distances ranging from 3.03–3.11 Å. In the second Tb site, Tb is bonded to twelve Al atoms to form a mixture of corner and face-sharing TbAl12 cuboctahedra. There are six shorter (3.08 Å) and six longer (3.10 Å) Tb–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to four Tb and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.89 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four Tb and eight Al atoms. All Al–Al bond lengths are 3.10 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on TbAl3 by Materials Project

TbAl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb is bonded to twelve equivalent Al atoms to form a mixture of distorted corner and face-sharing TbAl12 cuboctahedra. There are six shorter (3.08 Å) and six longer (3.16 Å) Tb–Al bond lengths. Al is bonded in a 10-coordinate geometry to four equivalent Tb and six equivalent Al atoms. There are two shorter (2.76 Å) and four longer (2.81 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on TbAl3 by Materials Project

TbAl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tb is bonded to twelve equivalent Al atoms to form TbAl12 cuboctahedra that share corners with twelve equivalent TbAl12 cuboctahedra, edges with twenty-four equivalent AlTb4Al8 cuboctahedra, faces with six equivalent TbAl12 cuboctahedra, and faces with twelve equivalent AlTb4Al8 cuboctahedra. All Tb–Al bond lengths are 3.02 Å. Al is bonded to four equivalent Tb and eight equivalent Al atoms to form distorted AlTb4Al8 cuboctahedra that share corners with twelve equivalent AlTb4Al8 cuboctahedra, edges with eight equivalent TbAl12 cuboctahedra, edges with sixteen equivalent AlTb4Al8 cuboctahedra, faces with four equivalent TbAl12 cuboctahedra, and faces with fourteen equivalent AlTb4Al8 cuboctahedra. All Al–Al bond lengths are 3.02 Å.

36 MATERIALS SCIENCE↗