DOE OSTI2020
Yb4Ni6Al23 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 9-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Yb–Ni bond lengths are 3.23 Å. There are a spread of Yb–Al bond distances ranging from 3.02–3.33 Å. In the second Yb site, Yb is bonded in a 2-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Yb–Ni bond lengths are 3.18 Å. There are a spread of Yb–Al bond distances ranging from 3.04–3.29 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent Yb and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.37–2.52 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ni–Al bond distances ranging from 2.40–2.77 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Yb and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.39–2.55 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 8-coordinate geometry to four equivalent Yb and six Al atoms. There are four shorter (2.89 Å) and two longer (3.16 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Yb, two Ni, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.88 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four Yb and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.87–3.13 Å. In the fourth Al site, Al is bonded in a distorted trigonal non-coplanar geometry to one Yb, three Ni, and one Al atom. The Al–Al bond length is 2.66 Å. In the fifth Al site, Al is bonded in a distorted bent 150 degrees geometry to three Yb, two Ni, and three Al atoms. Both Al–Al bond lengths are 2.76 Å. In the sixth Al site, Al is bonded in a 3-coordinate geometry to three equivalent Yb and three equivalent Ni atoms. In the seventh Al site, Al is bonded in a 3-coordinate geometry to two equivalent Yb, three Ni, and one Al atom. The Al–Al bond length is 2.83 Å. In the eighth Al site, Al is bonded in a 3-coordinate geometry to one Yb, three equivalent Ni, and six Al atoms. There are two shorter (2.62 Å) and one longer (2.73 Å) Al–Al bond lengths. In the ninth Al site, Al is bonded to two Yb, two equivalent Ni, and eight Al atoms to form distorted face-sharing AlYb2Al8Ni2 cuboctahedra. The Al–Al bond length is 2.72 Å. In the tenth Al site, Al is bonded in a 2-coordinate geometry to three Yb, two equivalent Ni, and one Al atom. In the eleventh Al site, Al is bonded in a distorted single-bond geometry to three Yb, one Ni, and four Al atoms. In the twelfth Al site, Al is bonded in a distorted trigonal planar geometry to three Ni and two Al atoms.