Materials Data on HfZn22 by Materials Project
HfZn22 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to sixteen Zn atoms. There are twelve shorter (3.01 Å) and four longer (3.06 Å) Hf–Zn bond lengths. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to twelve Zn atoms to form a mixture of distorted corner, edge, and face-sharing ZnZn12 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.51–2.84 Å. In the second Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Hf and twelve equivalent Zn atoms. All Zn–Zn bond lengths are 2.96 Å. In the third Zn site, Zn is bonded to twelve Zn atoms to form a mixture of corner, edge, and face-sharing ZnZn12 cuboctahedra. All Zn–Zn bond lengths are 2.85 Å. In the fourth Zn site, Zn is bonded to one Hf and eleven Zn atoms to form a mixture of distorted corner, edge, and face-sharing ZnHfZn11 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.53–2.97 Å.