Materials Data on Sc5Ir15C4 by Materials Project

Abstract

Sc5Ir15C4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded to twelve Ir atoms to form ScIr12 cuboctahedra that share corners with twelve ScIr12 cuboctahedra, faces with six ScIr12 cuboctahedra, and faces with four equivalent CIr6 octahedra. There are a spread of Sc–Ir bond distances ranging from 2.79–3.06 Å. In the second Sc site, Sc is bonded to twelve Ir atoms to form ScIr12 cuboctahedra that share corners with twelve ScIr12 cuboctahedra, faces with six ScIr12 cuboctahedra, and faces with eight CIr6 octahedra. There are a spread of Sc–Ir bond distances ranging from 2.85–2.95 Å. In the third Sc site, Sc is bonded to twelve Ir atoms to form ScIr12 cuboctahedra that share corners with twelve ScIr12 cuboctahedra, faces with six ScIr12 cuboctahedra, and faces with eight equivalent CIr6 octahedra. There are eight shorter (2.88 Å) and four longer (2.89 Å) Sc–Ir bond lengths. There are six inequivalent Ir sites. In the first Ir site, Ir is bonded in a distorted single-bond geometry to four equivalent Sc and one C atom. The Ir–C bond length is 1.94 Å. In the second Ir site, Ir is bonded in a 6-coordinate geometry to four equivalent Sc and two C atoms. There are one shorter (2.01 Å) and one longer (2.39 Å) Ir–C bond lengths. In the third Ir site, Ir is bonded to four equivalent Sc and two equivalent C atoms to form a mixture of distorted edge and corner-sharing IrSc4C2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ir–C bond lengths are 2.15 Å. In the fourth Ir site, Ir is bonded in a distorted square co-planar geometry to four equivalent Sc atoms. In the fifth Ir site, Ir is bonded in a 2-coordinate geometry to four Sc and two equivalent C atoms. Both Ir–C bond lengths are 2.08 Å. In the sixth Ir site, Ir is bonded in a distorted linear geometry to four Sc and two equivalent C atoms. Both Ir–C bond lengths are 2.05 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Ir atoms to form distorted CIr6 octahedra that share corners with five CIr6 octahedra and faces with eight ScIr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–22°. In the second C site, C is bonded to six Ir atoms to form CIr6 octahedra that share corners with six CIr6 octahedra and faces with eight ScIr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°.