Materials Data on Nd6Al43V4 by Materials Project

Abstract

Nd6V4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to one Nd, one V, and fifteen Al atoms. The Nd–Nd bond length is 3.47 Å. The Nd–V bond length is 3.56 Å. There are a spread of Nd–Al bond distances ranging from 3.09–3.53 Å. There are two inequivalent V sites. In the first V site, V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share edges with six equivalent AlAl10V2 cuboctahedra. There are six shorter (2.69 Å) and six longer (2.81 Å) V–Al bond lengths. In the second V site, V is bonded in a 12-coordinate geometry to two equivalent Nd and ten Al atoms. There are a spread of V–Al bond distances ranging from 2.57–2.69 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to four equivalent Nd and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–2.86 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to two equivalent Nd, one V, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.01 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to two equivalent Nd, one V, and seven Al atoms. There are one shorter (2.80 Å) and two longer (2.83 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to two equivalent V and ten Al atoms to form distorted AlAl10V2 cuboctahedra that share corners with four equivalent AlNd3Al9 cuboctahedra, edges with two equivalent VAl12 cuboctahedra, and faces with two equivalent AlAl10V2 cuboctahedra. There are two shorter (2.76 Å) and four longer (2.90 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to three equivalent Nd and nine Al atoms to form AlNd3Al9 cuboctahedra that share corners with six AlAl10V2 cuboctahedra and faces with two equivalent AlNd3Al9 cuboctahedra. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one Nd, two V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.81–2.96 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Nd, one V, and nine Al atoms. Both Al–Al bond lengths are 2.96 Å.