Materials Data on Sc4CoSi7 by Materials Project

Abstract

Sc4CoSi7 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Sc+2.50+ sites. In the first Sc+2.50+ site, Sc+2.50+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.77–3.05 Å. In the second Sc+2.50+ site, Sc+2.50+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.78–2.86 Å. In the third Sc+2.50+ site, Sc+2.50+ is bonded in a 6-coordinate geometry to six Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.61–2.79 Å. In the fourth Sc+2.50+ site, Sc+2.50+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.72–2.92 Å. Co2+ is bonded in a 6-coordinate geometry to six Si+1.71- atoms. There are a spread of Co–Si bond distances ranging from 2.59–2.75 Å. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to four Sc+2.50+, two equivalent Co2+, and four equivalent Si+1.71- atoms. All Si–Si bond lengths are 2.66 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four Sc+2.50+ and four equivalent Si+1.71- atoms. All Si–Si bond lengths are 2.66 Å. In the third Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to four Sc+2.50+, two equivalent Co2+, and four equivalent Si+1.71- atoms. In the fourth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four Sc+2.50+ and four equivalent Si+1.71- atoms. In the fifth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.41 Å. In the sixth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Si+1.71- atoms. In the seventh Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Co2+ atoms.