Materials Data on CaZn5 by Materials Project

CaZn5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to eighteen Zn atoms. There are six shorter (3.12 Å) and twelve longer (3.44 Å) Ca–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Ca and eight Zn atoms to form a mixture of face, edge, and corner-sharing ZnCa4Zn8 cuboctahedra. There are four shorter (2.64 Å) and four longer (2.70 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Ca and six equivalent Zn atoms.