Materials Data on Ca3Ga2(SnO4)3 by Materials Project

Abstract

Ca3Sn3Ga2O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.45 Å) and four longer (2.61 Å) Ca–O bond lengths. Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent SnO4 tetrahedra. All Ga–O bond lengths are 2.03 Å. Sn4+ is bonded to four equivalent O2- atoms to form SnO4 tetrahedra that share corners with four equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Sn–O bond lengths are 1.98 Å. O2- is bonded to two equivalent Ca2+, one Ga3+, and one Sn4+ atom to form a mixture of distorted edge and corner-sharing OCa2GaSn tetrahedra.