DOE OSTI2020
Ce5Ru19P12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to ten Ru and six P atoms. There are a spread of Ce–Ru bond distances ranging from 3.08–3.37 Å. There are four shorter (3.08 Å) and two longer (3.10 Å) Ce–P bond lengths. In the second Ce site, Ce is bonded in a 6-coordinate geometry to nine Ru and six equivalent P atoms. There are six shorter (3.15 Å) and three longer (3.18 Å) Ce–Ru bond lengths. All Ce–P bond lengths are 3.01 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent P atoms. All Ru–P bond lengths are 2.35 Å. In the second Ru site, Ru is bonded in a distorted single-bond geometry to six Ru and five P atoms. There are two shorter (2.86 Å) and four longer (2.90 Å) Ru–Ru bond lengths. There are one shorter (2.29 Å) and four longer (2.81 Å) Ru–P bond lengths. In the third Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent Ce, four equivalent Ru, and four P atoms. All Ru–Ru bond lengths are 2.83 Å. There are two shorter (2.31 Å) and two longer (2.34 Å) Ru–P bond lengths. In the fourth Ru site, Ru is bonded in a 12-coordinate geometry to three Ce, five Ru, and four P atoms. Both Ru–Ru bond lengths are 2.83 Å. There are a spread of Ru–P bond distances ranging from 2.37–2.42 Å. In the fifth Ru site, Ru is bonded in a 12-coordinate geometry to three Ce, five Ru, and four P atoms. The Ru–Ru bond length is 2.77 Å. There are a spread of Ru–P bond distances ranging from 2.32–2.52 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Ce and five Ru atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Ce and seven Ru atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Ce and seven Ru atoms.