Materials Data on Zr(Zn10Fe)2 by Materials Project

Zr(FeZn10)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 (3.03 Å) and twelve longer (3.07 Å) Zr–Zn bond lengths. Fe is bonded to twelve Zn atoms to form FeZn12 cuboctahedra that share corners with six equivalent FeZn12 cuboctahedra, edges with eighteen equivalent ZnZrZn10Fe cuboctahedra, and faces with six equivalent ZnZrZn10Fe cuboctahedra. There are six shorter (2.48 Å) and six longer (2.73 Å) Fe–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Fe and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.76 Å. In the second Zn site, Zn is bonded to one Zr, one Fe, and ten Zn atoms to form ZnZrZn10Fe cuboctahedra that share corners with fifteen equivalent ZnZrZn10Fe cuboctahedra, edges with two equivalent ZnZrZn10Fe cuboctahedra, edges with three equivalent FeZn12 cuboctahedra, a faceface with one FeZn12 cuboctahedra, and faces with fifteen equivalent ZnZrZn10Fe cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.59–2.98 Å. In the third Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Zr and twelve equivalent Zn atoms.