Materials Data on Ca5Ge3 by Materials Project

Abstract

Ca5Ge3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a square co-planar geometry to four equivalent Ge atoms. All Ca–Ge bond lengths are 3.09 Å. In the second Ca site, Ca is bonded to five Ge atoms to form a mixture of distorted corner, edge, and face-sharing CaGe5 trigonal bipyramids. There are a spread of Ca–Ge bond distances ranging from 3.05–3.28 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to eight equivalent Ca atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Ca and one Ge atom. The Ge–Ge bond length is 2.59 Å.