Materials Data on Yb(TiAl10)2 by Materials Project

Yb(TiAl10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Yb is bonded in a 4-coordinate geometry to sixteen Al atoms. There are four shorter (3.18 Å) and twelve longer (3.23 Å) Yb–Al bond lengths. Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with six equivalent TiAl12 cuboctahedra, edges with eighteen equivalent AlYbTiAl10 cuboctahedra, and faces with six equivalent AlYbTiAl10 cuboctahedra. There are six shorter (2.61 Å) and six longer (2.86 Å) Ti–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to one Yb, one Ti, and ten Al atoms to form distorted AlYbTiAl10 cuboctahedra that share corners with fifteen equivalent AlYbTiAl10 cuboctahedra, edges with two equivalent AlYbTiAl10 cuboctahedra, edges with three equivalent TiAl12 cuboctahedra, a faceface with one TiAl12 cuboctahedra, and faces with fifteen equivalent AlYbTiAl10 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.74–3.13 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ti and ten Al atoms. All Al–Al bond lengths are 2.88 Å. In the third Al site, Al is bonded in a linear geometry to two equivalent Yb and twelve equivalent Al atoms.