Materials Data on Sc4Si7Ni by Materials Project

Abstract

Sc4NiSi7 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 2.76–3.00 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 2.74–2.85 Å. In the third Sc+2.50+ site, Sc+2.50+ is bonded to six Si+1.71- atoms to form a mixture of distorted edge and corner-sharing ScSi6 octahedra. The corner-sharing octahedral tilt angles are 97°. There are a spread of Sc–Si bond distances ranging from 2.66–2.80 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 2.73–2.92 Å. Ni2+ is bonded in a 6-coordinate geometry to six Si+1.71- atoms. There are a spread of Ni–Si bond distances ranging from 2.66–2.74 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 Ni2+, and four equivalent Si+1.71- atoms. All Si–Si bond lengths are 2.65 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 Ni2+, 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 2.40 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 Ni2+ atoms.