DOE OSTI2020
Zr(CoZn10)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 (3.01 Å) and twelve longer (3.06 Å) Zr–Zn bond lengths. Co is bonded to twelve Zn atoms to form CoZn12 cuboctahedra that share corners with six equivalent CoZn12 cuboctahedra, edges with eighteen equivalent ZnZrZn10Co cuboctahedra, and faces with six equivalent ZnZrZn10Co cuboctahedra. There are six shorter (2.47 Å) and six longer (2.72 Å) Co–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 Co and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–2.75 Å. In the second Zn site, Zn is bonded to one Zr, one Co, and ten Zn atoms to form distorted ZnZrZn10Co cuboctahedra that share corners with fifteen equivalent ZnZrZn10Co cuboctahedra, edges with two equivalent ZnZrZn10Co cuboctahedra, edges with three equivalent CoZn12 cuboctahedra, a faceface with one CoZn12 cuboctahedra, and faces with fifteen equivalent ZnZrZn10Co 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.