Materials Data on Ca10Ge6F by Materials Project
Ca10Ge6F crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a rectangular see-saw-like geometry to four equivalent Ge atoms. All Ca–Ge bond lengths are 3.09 Å. In the second Ca site, Ca is bonded in a single-bond geometry to five Ge and one F atom. There are a spread of Ca–Ge bond distances ranging from 3.15–3.25 Å. The Ca–F bond length is 2.35 Å. In the third Ca site, Ca is bonded to five Ge atoms to form a mixture of distorted edge and corner-sharing CaGe5 trigonal bipyramids. There are three shorter (3.10 Å) and two longer (3.26 Å) Ca–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to eight 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. F is bonded in a tetrahedral geometry to four equivalent Ca atoms.