Materials Data on CaZn(GeO3)2 by Materials Project
CaZnGe2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.72 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent GeO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.10–2.22 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Ge–O bond distances ranging from 1.73–1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+, one Zn2+, and one Ge4+ atom. In the third O2- site, O2- is bonded to one Ca2+, two equivalent Zn2+, and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OCaZn2Ge tetrahedra.