Materials Data on ScSi3Ni by Materials Project
ScNiSi3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded in a 10-coordinate geometry to ten Si+1.33- atoms. There are a spread of Sc–Si bond distances ranging from 2.90–3.04 Å. In the second Sc2+ site, Sc2+ is bonded in a 10-coordinate geometry to ten Si+1.33- atoms. There are a spread of Sc–Si bond distances ranging from 2.90–3.03 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are a spread of Ni–Si bond distances ranging from 2.20–2.25 Å. In the second Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are a spread of Ni–Si bond distances ranging from 2.20–2.25 Å. There are six inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Sc2+, one Ni2+, and two equivalent Si+1.33- atoms. Both Si–Si bond lengths are 2.33 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to two equivalent Sc2+, two equivalent Ni2+, and five Si+1.33- atoms. There are one shorter (2.36 Å) and four longer (2.72 Å) Si–Si bond lengths. In the third Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Sc2+, one Ni2+, and two equivalent Si+1.33- atoms. In the fourth Si+1.33- site, Si+1.33- is bonded in a 3-coordinate geometry to two equivalent Sc2+, two equivalent Ni2+, and five Si+1.33- atoms. All Si–Si bond lengths are 2.72 Å. In the fifth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to two equivalent Sc2+, two equivalent Ni2+, and five Si+1.33- atoms. The Si–Si bond length is 2.37 Å. In the sixth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to two equivalent Sc2+, two equivalent Ni2+, and five Si+1.33- atoms.