Materials Data on Ca3Ga3(SnO6)2 by Materials Project

Abstract

Ca3Ga3(SnO6)2 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. There are four shorter (2.43 Å) and four longer (2.58 Å) Ca–O bond lengths. Ga is bonded to four equivalent O atoms to form GaO4 tetrahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ga–O bond lengths are 1.87 Å. Sn is bonded to six equivalent O atoms to form SnO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All Sn–O bond lengths are 2.09 Å. O is bonded to two equivalent Ca, one Ga, and one Sn atom to form a mixture of distorted corner and edge-sharing OCa2GaSn trigonal pyramids.