Materials Data on CaZn2 by Materials Project

CaZn2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to twelve Zn atoms. There are a spread of Ca–Zn bond distances ranging from 3.17–3.30 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six equivalent Ca and six equivalent Zn atoms to form a mixture of corner, edge, and face-sharing ZnCa6Zn6 cuboctahedra. All Zn–Zn bond lengths are 2.75 Å. In the second Zn site, Zn is bonded to six equivalent Ca and six Zn atoms to form a mixture of corner, edge, and face-sharing ZnCa6Zn6 cuboctahedra. There are two shorter (2.82 Å) and two longer (2.83 Å) Zn–Zn bond lengths.