Materials Data on Nd6Ta4Al43 by Materials Project

Abstract

Nd6Ta4Al43 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 Ta, and fifteen Al atoms. The Nd–Nd bond length is 3.51 Å. The Nd–Ta bond length is 3.56 Å. There are a spread of Nd–Al bond distances ranging from 3.10–3.54 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.73 Å) and six longer (2.89 Å) Ta–Al bond lengths. In the second Ta site, Ta is bonded in a 10-coordinate geometry to two equivalent Nd and ten Al atoms. There are a spread of Ta–Al bond distances ranging from 2.65–2.76 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Nd, two Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Nd, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.04 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 2.83–3.15 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Nd, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.05 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Nd, one Ta, and seven Al atoms. There are two shorter (2.85 Å) and one longer (2.91 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ta and ten Al atoms. Both Al–Al bond lengths are 2.84 Å. In the seventh Al site, Al is bonded to three equivalent Nd and nine Al atoms to form a mixture of face and corner-sharing AlNd3Al9 cuboctahedra.