DOE OSTI2020
Ce16Ru9 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to one Ce and six Ru atoms. The Ce–Ce bond length is 3.98 Å. There are a spread of Ce–Ru bond distances ranging from 3.06–3.18 Å. In the second Ce site, Ce is bonded in a 2-coordinate geometry to one Ce and four Ru atoms. The Ce–Ce bond length is 3.33 Å. There are a spread of Ce–Ru bond distances ranging from 2.59–3.13 Å. In the third Ce site, Ce is bonded to one Ce and four Ru atoms to form a mixture of distorted edge and corner-sharing CeCeRu4 trigonal pyramids. The Ce–Ce bond length is 3.48 Å. There are a spread of Ce–Ru bond distances ranging from 2.67–3.01 Å. In the fourth Ce site, Ce is bonded in a 4-coordinate geometry to one Ce and four Ru atoms. The Ce–Ce bond length is 3.79 Å. There are two shorter (2.86 Å) and two longer (3.20 Å) Ce–Ru bond lengths. In the fifth Ce site, Ce is bonded in a 5-coordinate geometry to five Ru atoms. There are a spread of Ce–Ru bond distances ranging from 2.65–3.44 Å. In the sixth Ce site, Ce is bonded in a 12-coordinate geometry to twelve Ce and six equivalent Ru atoms. All Ce–Ru bond lengths are 3.74 Å. In the seventh Ce site, Ce is bonded in a 6-coordinate geometry to twelve Ce and six equivalent Ru atoms. All Ce–Ru bond lengths are 3.88 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 3-coordinate geometry to nine Ce atoms. In the second Ru site, Ru is bonded in a 7-coordinate geometry to nine Ce atoms. In the third Ru site, Ru is bonded in a 7-coordinate geometry to seven Ce atoms.