Materials Data on Dy2Al17 by Materials Project

Abstract

Dy2Al17 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to eighteen Al atoms. There are a spread of Dy–Al bond distances ranging from 3.27–3.63 Å. In the second Dy site, Dy is bonded in a 2-coordinate geometry to twenty Al atoms. There are a spread of Dy–Al bond distances ranging from 3.11–3.52 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Dy and thirteen Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–3.14 Å. In the second Al site, Al is bonded to two equivalent Dy and ten Al atoms to form AlDy2Al10 cuboctahedra that share corners with fourteen AlDy2Al10 cuboctahedra, edges with six AlDy3Al9 cuboctahedra, and faces with ten AlDy2Al10 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.68–2.78 Å. In the third Al site, Al is bonded to two equivalent Dy and ten Al atoms to form AlDy2Al10 cuboctahedra that share corners with fourteen AlDy2Al10 cuboctahedra, edges with six AlDy3Al9 cuboctahedra, and faces with ten AlDy2Al10 cuboctahedra. There are four shorter (2.69 Å) and four longer (2.78 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two Dy and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.93 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two Dy and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.97 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two Dy and ten Al atoms. There are two shorter (2.75 Å) and two longer (2.82 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded to three Dy and nine Al atoms to form a mixture of distorted corner, edge, and face-sharing AlDy3Al9 cuboctahedra. Both Al–Al bond lengths are 2.71 Å. In the eighth Al site, Al is bonded to three Dy and nine Al atoms to form a mixture of distorted corner, edge, and face-sharing AlDy3Al9 cuboctahedra.