Materials Data on Y3(SiNi)2 by Materials Project

Abstract

Y3(NiSi)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to two equivalent Ni and five equivalent Si atoms. Both Y–Ni bond lengths are 2.79 Å. There are four shorter (2.98 Å) and one longer (3.08 Å) Y–Si bond lengths. In the second Y site, Y is bonded to eight equivalent Ni and four equivalent Si atoms to form a mixture of edge and face-sharing YSi4Ni8 cuboctahedra. All Y–Ni bond lengths are 3.12 Å. All Y–Si bond lengths are 3.12 Å. Ni is bonded in a 9-coordinate geometry to six Y, one Ni, and two equivalent Si atoms. The Ni–Ni bond length is 2.36 Å. Both Ni–Si bond lengths are 2.34 Å. Si is bonded in a 9-coordinate geometry to seven Y and two equivalent Ni atoms.