Materials Data on ZrNi4Sn by Materials Project

Abstract

ZrNi4Sn crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to twelve equivalent Ni and four equivalent Sn atoms. All Zr–Ni bond lengths are 2.87 Å. All Zr–Sn bond lengths are 3.00 Å. Ni is bonded to three equivalent Zr, six equivalent Ni, and three equivalent Sn atoms to form a mixture of edge, corner, and face-sharing NiZr3Ni6Sn3 cuboctahedra. There are three shorter (2.44 Å) and three longer (2.46 Å) Ni–Ni bond lengths. All Ni–Sn bond lengths are 2.87 Å. Sn is bonded in a 4-coordinate geometry to four equivalent Zr and twelve equivalent Ni atoms.