Materials Data on Tb6Al39V8 by Materials Project

Abstract

Tb6V8Al39 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, three V, and thirteen Al atoms. The Tb–Tb bond length is 3.55 Å. There are two shorter (3.25 Å) and one longer (3.47 Å) Tb–V bond lengths. There are a spread of Tb–Al bond distances ranging from 3.03–3.46 Å. There are three inequivalent V sites. In the first V site, V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share faces with six equivalent AlTb2Al9V cuboctahedra. There are six shorter (2.66 Å) and six longer (2.80 Å) V–Al bond lengths. In the second V site, V is bonded in a 12-coordinate geometry to two equivalent Tb and ten Al atoms. There are a spread of V–Al bond distances ranging from 2.52–2.74 Å. In the third V site, V is bonded to three equivalent Tb and nine Al atoms to form VTb3Al9 cuboctahedra that share corners with three equivalent VTb3Al9 cuboctahedra, edges with three equivalent AlTb2Al9V cuboctahedra, faces with two equivalent VTb3Al9 cuboctahedra, and faces with three equivalent AlTb2Al9V cuboctahedra. There are a spread of V–Al bond distances ranging from 2.67–2.78 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, two V, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.10 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tb, two equivalent V, and six Al atoms. There are two shorter (2.75 Å) and two longer (2.80 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, three V, and seven Al atoms. There are one shorter (2.94 Å) and two longer (3.01 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent V and ten Al atoms. There are four shorter (2.87 Å) and two longer (2.90 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to two equivalent Tb, one V, and nine Al atoms to form distorted AlTb2Al9V cuboctahedra that share a cornercorner with one AlTb2Al9V cuboctahedra, an edgeedge with one AlTb2Al9V cuboctahedra, edges with two equivalent VTb3Al9 cuboctahedra, faces with three VAl12 cuboctahedra, and faces with four equivalent AlTb2Al9V cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.78–2.93 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one Tb, two V, and nine Al atoms. Both Al–Al bond lengths are 2.91 Å.