Materials Data on Zr2InNi2 by Materials Project

Abstract

Zr2Ni2In 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 6-coordinate geometry to six equivalent Ni and four equivalent In atoms. There are four shorter (2.70 Å) and two longer (2.71 Å) Zr–Ni bond lengths. All Zr–In bond lengths are 3.15 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Ni and four equivalent In atoms. There are two shorter (2.68 Å) and four longer (2.75 Å) Zr–Ni bond lengths. All Zr–In bond lengths are 3.19 Å. Ni is bonded in a 6-coordinate geometry to six Zr, one Ni, and two equivalent In atoms. The Ni–Ni bond length is 2.56 Å. Both Ni–In bond lengths are 2.86 Å. In is bonded to eight Zr and four equivalent Ni atoms to form a mixture of distorted corner and face-sharing InZr8Ni4 cuboctahedra.