Materials Data on Sc44Ir7 by Materials Project

Abstract

Sc44Ir7 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are eleven inequivalent Sc sites. In the first Sc site, Sc is bonded in a distorted trigonal non-coplanar geometry to six Sc and three equivalent Ir atoms. There are three shorter (3.13 Å) and three longer (3.24 Å) Sc–Sc bond lengths. All Sc–Ir bond lengths are 2.95 Å. In the second Sc site, Sc is bonded in a 1-coordinate geometry to four Sc and two Ir atoms. There are two shorter (3.13 Å) and two longer (3.15 Å) Sc–Sc bond lengths. There are one shorter (2.69 Å) and one longer (3.13 Å) Sc–Ir bond lengths. In the third Sc site, Sc is bonded in a trigonal planar geometry to three equivalent Sc and three equivalent Ir atoms. All Sc–Sc bond lengths are 3.05 Å. All Sc–Ir bond lengths are 2.71 Å. In the fourth Sc site, Sc is bonded in a 3-coordinate geometry to six Sc and three equivalent Ir atoms. There are three shorter (2.93 Å) and three longer (3.35 Å) Sc–Sc bond lengths. All Sc–Ir bond lengths are 2.97 Å. In the fifth Sc site, Sc is bonded in a 12-coordinate geometry to twelve Sc and two equivalent Ir atoms. There are a spread of Sc–Sc bond distances ranging from 3.26–3.66 Å. Both Sc–Ir bond lengths are 3.42 Å. In the sixth Sc site, Sc is bonded to twelve Sc atoms to form ScSc12 cuboctahedra that share edges with three equivalent IrSc12 cuboctahedra and faces with three equivalent ScSc12 cuboctahedra. There are six shorter (3.22 Å) and three longer (3.51 Å) Sc–Sc bond lengths. In the seventh Sc site, Sc is bonded in a 2-coordinate geometry to three Sc and two Ir atoms. There are two shorter (3.07 Å) and one longer (3.18 Å) Sc–Sc bond lengths. There are one shorter (2.82 Å) and one longer (3.12 Å) Sc–Ir bond lengths. In the eighth Sc site, Sc is bonded in a 2-coordinate geometry to twelve Sc and two equivalent Ir atoms. There are four shorter (3.41 Å) and two longer (3.45 Å) Sc–Sc bond lengths. Both Sc–Ir bond lengths are 3.29 Å. In the ninth Sc site, Sc is bonded in a distorted single-bond geometry to five Sc and one Ir atom. The Sc–Ir bond length is 2.80 Å. In the tenth Sc site, Sc is bonded in a distorted linear geometry to two equivalent Ir atoms. Both Sc–Ir bond lengths are 2.91 Å. In the eleventh Sc site, Sc is bonded in a 2-coordinate geometry to ten Sc and two Ir atoms. There are one shorter (3.01 Å) and one longer (3.14 Å) Sc–Ir bond lengths. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded to twelve Sc atoms to form a mixture of corner and face-sharing IrSc12 cuboctahedra. In the second Ir site, Ir is bonded to twelve Sc atoms to form IrSc12 cuboctahedra that share corners with six IrSc12 cuboctahedra and edges with three equivalent ScSc12 cuboctahedra. In the third Ir site, Ir is bonded in a 12-coordinate geometry to twelve Sc atoms.