Materials Data on Sc2Co3Si5 by Materials Project

Abstract

Sc2Co3Si5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sc3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Sc–Si bond distances ranging from 2.79–3.10 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Co–Si bond distances ranging from 2.22–2.32 Å. In the second Co2+ site, Co2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are a spread of Co–Si bond distances ranging from 2.30–2.58 Å. There are four inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Sc3+, three Co2+, and two Si+2.40- atoms. There are one shorter (2.46 Å) and one longer (2.48 Å) Si–Si bond lengths. In the second Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Sc3+, three Co2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.68 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 6-coordinate geometry to four equivalent Sc3+ and four equivalent Co2+ atoms. In the fourth Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Sc3+, three Co2+, and four Si+2.40- atoms.