Materials Data on Yb6Mn4Al43 by Materials Project

Abstract

Yb6Mn4Al43 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 Mn, and fifteen Al atoms. The Yb–Yb bond length is 3.38 Å. The Yb–Mn bond length is 3.50 Å. There are a spread of Yb–Al bond distances ranging from 3.06–3.45 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to twelve Al atoms to form MnAl12 cuboctahedra that share edges with six equivalent AlMn2Al10 cuboctahedra. There are six shorter (2.65 Å) and six longer (2.78 Å) Mn–Al bond lengths. In the second Mn site, Mn is bonded in a 10-coordinate geometry to two equivalent Yb and ten Al atoms. There are a spread of Mn–Al bond distances ranging from 2.56–2.67 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Yb, two Mn, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.93 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one Mn, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.95 Å. In the third 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 2.77–3.11 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one Mn, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.98 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Yb, one Mn, and seven Al atoms. There are one shorter (2.77 Å) and two longer (2.81 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Mn and ten Al atoms to form distorted AlMn2Al10 cuboctahedra that share corners with four equivalent AlYb3Al9 cuboctahedra, edges with two equivalent MnAl12 cuboctahedra, and faces with two equivalent AlMn2Al10 cuboctahedra. Both Al–Al bond lengths are 2.74 Å. In the seventh Al site, Al is bonded to three equivalent Yb and nine Al atoms to form AlYb3Al9 cuboctahedra that share corners with six AlMn2Al10 cuboctahedra and faces with two equivalent AlYb3Al9 cuboctahedra.