Materials Data on Yb6Al43Cr4 by Materials Project
Yb6Cr4Al43 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 Cr, and fifteen Al atoms. The Yb–Yb bond length is 3.39 Å. The Yb–Cr bond length is 3.51 Å. There are a spread of Yb–Al bond distances ranging from 3.06–3.44 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.65 Å) and six longer (2.78 Å) Cr–Al bond lengths. In the second Cr site, Cr is bonded in a 10-coordinate geometry to two equivalent Yb and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.54–2.67 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.94 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–3.11 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Yb and eight Al atoms. There are two shorter (2.78 Å) and two longer (2.84 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Cr and ten Al atoms. There are two shorter (2.78 Å) and four longer (2.89 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Yb, one Cr, and seven Al atoms. There are one shorter (2.74 Å) and two longer (2.82 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one Yb, two Cr, and nine Al atoms. Both Al–Al bond lengths are 2.95 Å. In the seventh Al site, Al is bonded to three equivalent Yb and nine Al atoms to form a mixture of face and corner-sharing AlYb3Al9 cuboctahedra.