Materials Data on In4(Co4C)3 by Materials Project

Abstract

In4(Co4C)3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are five inequivalent Co sites. In the first Co site, Co is bonded in a single-bond geometry to four equivalent Co, four equivalent In, and one C atom. All Co–Co bond lengths are 2.64 Å. All Co–In bond lengths are 2.71 Å. The Co–C bond length is 1.88 Å. In the second Co site, Co is bonded in a linear geometry to four equivalent In and two C atoms. All Co–In bond lengths are 2.71 Å. There is one shorter (1.92 Å) and one longer (1.98 Å) Co–C bond length. In the third Co site, Co is bonded to eight Co and four equivalent In atoms to form CoIn4Co8 cuboctahedra that share corners with four equivalent CoIn4Co8 cuboctahedra, corners with four equivalent CCo6 octahedra, edges with eight equivalent InCo12 cuboctahedra, faces with four equivalent InCo12 cuboctahedra, and faces with eight equivalent CoIn4Co8 cuboctahedra. The corner-sharing octahedral tilt angles are 46°. All Co–Co bond lengths are 2.71 Å. All Co–In bond lengths are 2.67 Å. In the fourth Co site, Co is bonded in a linear geometry to four In and two equivalent C atoms. There are two shorter (2.69 Å) and two longer (2.72 Å) Co–In bond lengths. Both Co–C bond lengths are 1.92 Å. In the fifth Co site, Co is bonded in a linear geometry to four equivalent In and two equivalent C atoms. All Co–In bond lengths are 2.70 Å. Both Co–C bond lengths are 1.91 Å. There are two inequivalent In sites. In the first In site, In is bonded to twelve Co atoms to form InCo12 cuboctahedra that share corners with twelve InCo12 cuboctahedra, edges with eight equivalent CoIn4Co8 cuboctahedra, faces with four equivalent CoIn4Co8 cuboctahedra, faces with six InCo12 cuboctahedra, and faces with four equivalent CCo6 octahedra. In the second In site, In is bonded to twelve Co atoms to form InCo12 cuboctahedra that share corners with twelve InCo12 cuboctahedra, faces with six InCo12 cuboctahedra, and faces with eight CCo6 octahedra. There are two inequivalent C sites. In the first C site, C is bonded to six Co atoms to form CCo6 octahedra that share corners with four equivalent CoIn4Co8 cuboctahedra, corners with five CCo6 octahedra, and faces with eight InCo12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second C site, C is bonded to six Co atoms to form CCo6 octahedra that share corners with six CCo6 octahedra and faces with eight equivalent InCo12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.