Materials Data on Yb6Ta4Al43 by Materials Project

Abstract

Yb6Ta4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to one Yb, one Ta, and fifteen Al atoms. The Yb–Yb bond length is 3.45 Å. The Yb–Ta bond length is 3.55 Å. There are a spread of Yb–Al bond distances ranging from 3.10–3.50 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 10-coordinate geometry to two equivalent Yb and ten Al atoms. There are a spread of Ta–Al bond distances ranging from 2.64–2.77 Å. In the second Ta site, Ta is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.71 Å) and six longer (2.91 Å) Ta–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded to three equivalent Yb and nine Al atoms to form a mixture of corner and face-sharing AlYb3Al9 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.76–2.86 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Yb and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.10 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.09 Å. In the fourth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Yb, one Ta, and seven Al atoms. The Al–Al bond length is 2.90 Å. In the fifth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ta and ten Al atoms. There are two shorter (2.89 Å) and four longer (2.97 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 2-coordinate geometry to one Yb, two Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.81–3.08 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one Ta, and nine Al atoms. Both Al–Al bond lengths are 3.06 Å.