Materials Data on CaGaGe by Materials Project
CaGaGe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six equivalent Ge atoms to form CaGe6 octahedra that share corners with six equivalent GaCa3Ge3 octahedra, edges with six equivalent CaGe6 octahedra, and edges with six equivalent GaCa3Ge3 octahedra. The corner-sharing octahedral tilt angles are 21°. All Ca–Ge bond lengths are 3.12 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six equivalent Ga atoms. All Ca–Ga bond lengths are 3.00 Å. Ga is bonded to three equivalent Ca and three equivalent Ge atoms to form distorted GaCa3Ge3 octahedra that share corners with three equivalent CaGe6 octahedra, corners with six equivalent GaCa3Ge3 octahedra, edges with three equivalent CaGe6 octahedra, edges with six equivalent GaCa3Ge3 octahedra, and a faceface with one GaCa3Ge3 octahedra. The corner-sharing octahedra tilt angles range from 21–48°. All Ga–Ge bond lengths are 2.56 Å. Ge is bonded in a 6-coordinate geometry to three equivalent Ca and three equivalent Ga atoms.