Materials Data on Zr2In5Ni by Materials Project

Abstract

Zr2NiIn5 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 1-coordinate geometry to one Ni and ten In atoms. The Zr–Ni bond length is 2.70 Å. There are a spread of Zr–In bond distances ranging from 3.11–3.18 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to two equivalent Ni and ten In atoms. Both Zr–Ni bond lengths are 2.85 Å. There are a spread of Zr–In bond distances ranging from 3.09–3.25 Å. Ni is bonded in a 9-coordinate geometry to three Zr and six In atoms. There are two shorter (2.60 Å) and four longer (2.73 Å) Ni–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 1-coordinate geometry to four Zr, one Ni, and four In atoms. There are a spread of In–In bond distances ranging from 3.01–3.10 Å. In the second In site, In is bonded in a 11-coordinate geometry to four Zr, two equivalent Ni, and five In atoms. The In–In bond length is 2.75 Å.