DOE OSTI2020
Sc5Ir19P12 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to nine Ir and six equivalent P atoms. There are six shorter (3.05 Å) and three longer (3.24 Å) Sc–Ir bond lengths. All Sc–P bond lengths are 2.94 Å. In the second Sc site, Sc is bonded in a 12-coordinate geometry to ten Ir and six P atoms. There are a spread of Sc–Ir bond distances ranging from 3.02–3.44 Å. There are a spread of Sc–P bond distances ranging from 2.91–3.00 Å. There are five inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to two equivalent Sc, six Ir, and four P atoms. There are a spread of Ir–Ir bond distances ranging from 2.78–3.02 Å. There are a spread of Ir–P bond distances ranging from 2.37–2.39 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Sc and three equivalent P atoms. All Ir–P bond lengths are 2.23 Å. In the third Ir site, Ir is bonded in a distorted single-bond geometry to eight Ir and five P atoms. There are a spread of Ir–Ir bond distances ranging from 2.81–3.05 Å. There are one shorter (2.29 Å) and four longer (2.84 Å) Ir–P bond lengths. In the fourth Ir site, Ir is bonded in a 12-coordinate geometry to three Sc, five Ir, and four P atoms. There are a spread of Ir–Ir bond distances ranging from 2.79–2.99 Å. There are a spread of Ir–P bond distances ranging from 2.24–2.63 Å. In the fifth Ir site, Ir is bonded in a 12-coordinate geometry to three Sc, five Ir, and four P atoms. There are a spread of Ir–P bond distances ranging from 2.31–2.46 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Sc and five Ir atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Sc and seven Ir atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Sc and seven Ir atoms.