Materials Data on Dy6Ti4Al43 by Materials Project
Dy6Ti4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to one Dy, one Ti, and fifteen Al atoms. The Dy–Dy bond length is 3.51 Å. The Dy–Ti bond length is 3.52 Å. There are a spread of Dy–Al bond distances ranging from 3.08–3.49 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 10-coordinate geometry to two equivalent Dy and ten Al atoms. There are a spread of Ti–Al bond distances ranging from 2.61–2.72 Å. In the second Ti site, Ti is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.71 Å) and six longer (2.85 Å) Ti–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ti and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.82–2.92 Å. In the second Al site, Al is bonded to three equivalent Dy and nine Al atoms to form a mixture of face and corner-sharing AlDy3Al9 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.74–2.84 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.13 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.99 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to one Dy, two Ti, and nine Al atoms. Both Al–Al bond lengths are 3.00 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to four equivalent Dy and eight Al atoms. Both Al–Al bond lengths are 2.84 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, one Ti, and nine Al atoms. There are one shorter (2.89 Å) and two longer (3.06 Å) Al–Al bond lengths.