Materials Data on ScSi3Ni2 by Materials Project

Abstract

ScNi2Si3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc2+ is bonded in a 8-coordinate geometry to eight Si+1.33- atoms. There are four shorter (2.88 Å) and four longer (3.04 Å) Sc–Si bond lengths. There are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded to four equivalent Si+1.33- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. All Ni–Si bond lengths are 2.32 Å. In the second Ni1+ site, Ni1+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. All Ni–Si bond lengths are 2.24 Å. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to two equivalent Sc2+, two equivalent Ni1+, and five equivalent Si+1.33- atoms. There are one shorter (2.37 Å) and four longer (2.68 Å) Si–Si bond lengths. In the second Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to four equivalent Sc2+ and five Ni1+ atoms.