Materials Data on Zr2Ni2Sn by Materials Project

Abstract

Zr2Ni2Sn crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent Sn atoms. There are four shorter (2.68 Å) and two longer (2.74 Å) Zr–Ni bond lengths. All Zr–Sn bond lengths are 3.12 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Ni and four equivalent Sn atoms. There are two shorter (2.66 Å) and four longer (2.80 Å) Zr–Ni bond lengths. All Zr–Sn bond lengths are 3.19 Å. Ni is bonded in a 6-coordinate geometry to six Zr and two equivalent Sn atoms. Both Ni–Sn bond lengths are 2.82 Å. Sn is bonded to eight Zr and four equivalent Ni atoms to form a mixture of distorted face and corner-sharing SnZr8Ni4 cuboctahedra.