Materials Data on Zr4In5Co2 by Materials Project

Abstract

Zr4Co2In5 crystallizes in the monoclinic P2/m 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 four equivalent Co and six In atoms. There are two shorter (2.65 Å) and two longer (2.70 Å) Zr–Co bond lengths. There are a spread of Zr–In bond distances ranging from 3.17–3.29 Å. In the second Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co and eight In atoms. Both Zr–Co bond lengths are 2.59 Å. There are a spread of Zr–In bond distances ranging from 3.07–3.22 Å. Co is bonded in a 6-coordinate geometry to six Zr, one Co, and two In atoms. The Co–Co bond length is 2.60 Å. There are one shorter (2.81 Å) and one longer (2.87 Å) Co–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded to six Zr, one Co, and five In atoms to form a mixture of distorted corner and face-sharing InZr6In5Co cuboctahedra. There are a spread of In–In bond distances ranging from 3.01–3.31 Å. In the second In site, In is bonded in a 12-coordinate geometry to six Zr, one Co, and five In atoms. There are a spread of In–In bond distances ranging from 2.98–3.37 Å. In the third In site, In is bonded in a 10-coordinate geometry to four equivalent Zr and six In atoms. Both In–In bond lengths are 3.31 Å.