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DOE OSTI2020

Materials Data on Tb(AlSi)2 by Materials Project

TbAl2Si2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Tb is bonded to six equivalent Si atoms to form distorted TbSi6 octahedra that share corners with twelve equivalent AlSi4 tetrahedra, edges with six equivalent TbSi6 octahedra, and edges with six equivalent AlSi4 tetrahedra. All Tb–Si bond lengths are 2.98 Å. Al is bonded to four equivalent Si atoms to form distorted AlSi4 tetrahedra that share corners with six equivalent TbSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, edges with three equivalent TbSi6 octahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–55°. There are three shorter (2.51 Å) and one longer (2.53 Å) Al–Si bond lengths. Si is bonded to three equivalent Tb and four equivalent Al atoms to form a mixture of distorted edge and corner-sharing SiTb3Al4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Tb2Al3Si2 by Materials Project

Tb2Al3Si2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to six Al and five equivalent Si atoms. There are a spread of Tb–Al bond distances ranging from 3.03–3.26 Å. There are a spread of Tb–Si bond distances ranging from 2.90–3.02 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to four equivalent Tb and two equivalent Si atoms. Both Al–Si bond lengths are 2.62 Å. In the second Al site, Al is bonded in a 6-coordinate geometry to four equivalent Tb and two equivalent Si atoms. Both Al–Si bond lengths are 2.73 Å. Si is bonded in a 9-coordinate geometry to five equivalent Tb, three Al, and one Si atom. The Si–Si bond length is 2.39 Å.

36 MATERIALS SCIENCE↗