Materials Data on Nd6Ti4Al43 by Materials Project

Abstract

Nd6Ti4Al43 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 Ti, and fifteen Al atoms. The Nd–Nd bond length is 3.52 Å. The Nd–Ti bond length is 3.55 Å. There are a spread of Nd–Al bond distances ranging from 3.13–3.53 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share edges with six equivalent AlTi2Al10 cuboctahedra. There are six shorter (2.72 Å) and six longer (2.86 Å) Ti–Al bond lengths. In the second Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Nd and ten Al atoms. There are a spread of Ti–Al bond distances ranging from 2.62–2.73 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Nd, two Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.02 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Nd, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.00 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to four equivalent Nd and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.83–3.18 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Nd, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.06 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Nd, one Ti, and seven Al atoms. There are two shorter (2.84 Å) and one longer (2.92 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Ti and ten Al atoms to form distorted AlTi2Al10 cuboctahedra that share corners with four equivalent AlNd3Al9 cuboctahedra, edges with two equivalent TiAl12 cuboctahedra, and faces with two equivalent AlTi2Al10 cuboctahedra. Both Al–Al bond lengths are 2.82 Å. In the seventh Al site, Al is bonded to three equivalent Nd and nine Al atoms to form AlNd3Al9 cuboctahedra that share corners with six AlTi2Al10 cuboctahedra and faces with two equivalent AlNd3Al9 cuboctahedra.