Materials Data on Dy(Al2Cr)4 by Materials Project

Abstract

Dy(CrAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to eight equivalent Cr and twelve Al atoms. All Dy–Cr bond lengths are 3.40 Å. There are four shorter (3.01 Å) and eight longer (3.21 Å) Dy–Al bond lengths. Cr is bonded to two equivalent Dy, two equivalent Cr, and eight Al atoms to form distorted CrDy2Al8Cr2 cuboctahedra that share corners with eight equivalent AlDy2Al6Cr4 cuboctahedra, corners with ten equivalent CrDy2Al8Cr2 cuboctahedra, edges with four equivalent CrDy2Al8Cr2 cuboctahedra, edges with four equivalent AlDy2Al6Cr4 cuboctahedra, faces with six equivalent CrDy2Al8Cr2 cuboctahedra, and faces with eight equivalent AlDy2Al6Cr4 cuboctahedra. Both Cr–Cr bond lengths are 2.52 Å. There are four shorter (2.58 Å) and four longer (2.68 Å) Cr–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Dy, four equivalent Cr, and six Al atoms to form distorted AlDy2Al6Cr4 cuboctahedra that share corners with eight equivalent CrDy2Al8Cr2 cuboctahedra, corners with ten equivalent AlDy2Al6Cr4 cuboctahedra, edges with three equivalent AlDy2Al6Cr4 cuboctahedra, edges with four equivalent CrDy2Al8Cr2 cuboctahedra, faces with seven equivalent AlDy2Al6Cr4 cuboctahedra, and faces with eight equivalent CrDy2Al8Cr2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.72–2.87 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one Dy, four equivalent Cr, and five Al atoms. The Al–Al bond length is 2.90 Å.