Materials Data on Zr5In3Cu by Materials Project

Abstract

Zr5CuIn3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded to two equivalent Cu and five In atoms to form a mixture of distorted corner, edge, and face-sharing ZrIn5Cu2 pentagonal bipyramids. Both Zr–Cu bond lengths are 2.82 Å. There are a spread of Zr–In bond distances ranging from 2.98–3.14 Å. In the second Zr site, Zr is bonded to two equivalent Cu and five In atoms to form a mixture of distorted corner, edge, and face-sharing ZrIn5Cu2 pentagonal bipyramids. Both Zr–Cu bond lengths are 2.82 Å. There are a spread of Zr–In bond distances ranging from 2.98–3.14 Å. In the third Zr site, Zr is bonded in a 8-coordinate geometry to two equivalent Zr and six In atoms. Both Zr–Zr bond lengths are 2.99 Å. All Zr–In bond lengths are 3.15 Å. Cu is bonded to six Zr atoms to form distorted face-sharing CuZr6 octahedra. There are two inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to nine Zr atoms. In the second In site, In is bonded in a 9-coordinate geometry to nine Zr atoms.