Materials Data on Zr(Zn10Ni)2 by Materials Project

Abstract

Zr(NiZn10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to sixteen Zn atoms. There are four shorter (3.02 Å) and twelve longer (3.05 Å) Zr–Zn bond lengths. Ni is bonded to twelve Zn atoms to form NiZn12 cuboctahedra that share corners with six equivalent NiZn12 cuboctahedra, edges with eighteen equivalent ZnZrZn10Ni cuboctahedra, and faces with six equivalent ZnZrZn10Ni cuboctahedra. There are six shorter (2.47 Å) and six longer (2.74 Å) Ni–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted linear geometry to two equivalent Ni and six equivalent Zn atoms. There are two shorter (2.63 Å) and four longer (2.76 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to one Zr, one Ni, and ten Zn atoms to form distorted ZnZrZn10Ni cuboctahedra that share corners with fifteen equivalent ZnZrZn10Ni cuboctahedra, edges with two equivalent ZnZrZn10Ni cuboctahedra, edges with three equivalent NiZn12 cuboctahedra, a faceface with one NiZn12 cuboctahedra, and faces with fifteen equivalent ZnZrZn10Ni cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.57–2.96 Å. In the third Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Zr and twelve equivalent Zn atoms.