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DOE OSTI2020

Materials Data on TbMnAl by Materials Project

TbMnAl is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to four equivalent Tb, six equivalent Mn, and six equivalent Al atoms. There are two shorter (3.32 Å) and two longer (3.40 Å) Tb–Tb bond lengths. There are two shorter (3.12 Å) and four longer (3.27 Å) Tb–Mn bond lengths. There are four shorter (3.21 Å) and two longer (3.22 Å) Tb–Al bond lengths. Mn is bonded to six equivalent Tb, two equivalent Mn, and four equivalent Al atoms to form MnTb6Mn2Al4 cuboctahedra that share corners with eight equivalent AlTb6Mn4Al2 cuboctahedra, corners with ten equivalent MnTb6Mn2Al4 cuboctahedra, edges with six equivalent MnTb6Mn2Al4 cuboctahedra, faces with six equivalent MnTb6Mn2Al4 cuboctahedra, and faces with twelve equivalent AlTb6Mn4Al2 cuboctahedra. Both Mn–Mn bond lengths are 2.75 Å. All Mn–Al bond lengths are 2.73 Å. Al is bonded to six equivalent Tb, four equivalent Mn, and two equivalent Al atoms to form AlTb6Mn4Al2 cuboctahedra that share corners with eight equivalent MnTb6Mn2Al4 cuboctahedra, corners with ten equivalent AlTb6Mn4Al2 cuboctahedra, edges with six equivalent AlTb6Mn4Al2 cuboctahedra, faces with six equivalent AlTb6Mn4Al2 cuboctahedra, and faces with twelve equivalent MnTb6Mn2Al4 cuboctahedra. Both Al–Al bond lengths are 2.79 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Tb2Mn3Al by Materials Project

Tb2Mn3Al is Hexagonal Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to four equivalent Tb, nine equivalent Mn, and three equivalent Al atoms. There are one shorter (3.20 Å) and three longer (3.34 Å) Tb–Tb bond lengths. There are three shorter (3.13 Å) and six longer (3.16 Å) Tb–Mn bond lengths. All Tb–Al bond lengths are 3.19 Å. Mn is bonded to six equivalent Tb, four equivalent Mn, and two equivalent Al atoms to form MnTb6Mn4Al2 cuboctahedra that share corners with four equivalent AlTb6Mn6 cuboctahedra, corners with fourteen equivalent MnTb6Mn4Al2 cuboctahedra, edges with six equivalent MnTb6Mn4Al2 cuboctahedra, faces with six equivalent AlTb6Mn6 cuboctahedra, and faces with twelve equivalent MnTb6Mn4Al2 cuboctahedra. All Mn–Mn bond lengths are 2.72 Å. Both Mn–Al bond lengths are 2.67 Å. Al is bonded to six equivalent Tb and six equivalent Mn atoms to form AlTb6Mn6 cuboctahedra that share corners with six equivalent AlTb6Mn6 cuboctahedra, corners with twelve equivalent MnTb6Mn4Al2 cuboctahedra, edges with six equivalent AlTb6Mn6 cuboctahedra, and faces with eighteen equivalent MnTb6Mn4Al2 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Tb(MnAl)6 by Materials Project

Tb(MnAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to twelve Mn and eight Al atoms. There are four shorter (3.19 Å) and eight longer (3.32 Å) Tb–Mn bond lengths. There are a spread of Tb–Al bond distances ranging from 2.91–3.06 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Tb, four Mn, and six Al atoms to form a mixture of distorted corner, edge, and face-sharing MnTb2Mn4Al6 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.53 Å) Mn–Mn bond lengths. There are a spread of Mn–Al bond distances ranging from 2.52–2.64 Å. In the second Mn site, Mn is bonded to two equivalent Tb, four equivalent Mn, and six Al atoms to form a mixture of distorted corner, edge, and face-sharing MnTb2Mn4Al6 cuboctahedra. There are a spread of Mn–Al bond distances ranging from 2.61–2.67 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Tb, six Mn, and three Al atoms. There are one shorter (2.70 Å) and two longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one Tb, six Mn, and three Al atoms. There are one shorter (2.77 Å) and two longer (3.01 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, six Mn, and four Al atoms.

36 MATERIALS SCIENCE↗