Materials Data on Tb6Nb4Al43 by Materials Project

Abstract

Tb6Nb4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to one Tb, one Nb, and fifteen Al atoms. The Tb–Tb bond length is 3.47 Å. The Tb–Nb bond length is 3.52 Å. There are a spread of Tb–Al bond distances ranging from 3.07–3.49 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Al atoms to form NbAl12 cuboctahedra that share corners with six equivalent NbTb2Al10 cuboctahedra and edges with six equivalent AlNb2Al10 cuboctahedra. There are six shorter (2.71 Å) and six longer (2.91 Å) Nb–Al bond lengths. In the second Nb site, Nb is bonded to two equivalent Tb and ten Al atoms to form distorted NbTb2Al10 cuboctahedra that share corners with four NbAl12 cuboctahedra, an edgeedge with one AlNb2Al10 cuboctahedra, and faces with six AlNb2Al10 cuboctahedra. There are a spread of Nb–Al bond distances ranging from 2.64–2.76 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Tb, two Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.08 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.05 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tb and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–3.10 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.07 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Tb, one Nb, and seven Al atoms. There are two shorter (2.84 Å) and one longer (2.88 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Nb and ten Al atoms to form distorted AlNb2Al10 cuboctahedra that share corners with four equivalent AlTb3Al9 cuboctahedra, edges with three NbAl12 cuboctahedra, faces with two equivalent NbTb2Al10 cuboctahedra, and faces with two equivalent AlNb2Al10 cuboctahedra. Both Al–Al bond lengths are 2.84 Å. In the seventh Al site, Al is bonded to three equivalent Tb and nine Al atoms to form AlTb3Al9 cuboctahedra that share corners with six AlNb2Al10 cuboctahedra, faces with two equivalent AlTb3Al9 cuboctahedra, and faces with three equivalent NbTb2Al10 cuboctahedra.