Materials Data on Ca3Ga3Ge3O14 by Materials Project
Ca3Ga3Ge3O14 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.89 Å. Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There is two shorter (1.85 Å) and two longer (1.89 Å) Ga–O bond length. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with three equivalent GaO4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.78 Å) Ge–O bond length. In the second Ge site, Ge is bonded to six equivalent O atoms to form GeO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All Ge–O bond lengths are 1.93 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Ca, one Ga, and one Ge atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Ga, and one Ge atom. In the third O site, O is bonded to three equivalent Ca and one Ge atom to form distorted corner-sharing OCa3Ge tetrahedra.