Materials Data on Sc6Co16Si7 by Materials Project

Abstract

Sc6Co16Si7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc2+ is bonded in a distorted square co-planar geometry to four equivalent Si4- atoms. All Sc–Si bond lengths are 2.88 Å. There are two inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Co–Si bond lengths are 2.33 Å. In the second Co1+ site, Co1+ is bonded to four Si4- atoms to form a mixture of corner and edge-sharing CoSi4 tetrahedra. There are one shorter (2.38 Å) and three longer (2.50 Å) Co–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to four equivalent Sc2+ and eight Co1+ atoms to form a mixture of corner and face-sharing SiSc4Co8 cuboctahedra. In the second Si4- site, Si4- is bonded in a body-centered cubic geometry to eight equivalent Co1+ atoms.