Materials Data on Sr2GaSbO6 by Materials Project

Abstract

Sr2GaSbO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent GaO6 octahedra, and faces with four equivalent SbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.07 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent SbO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are four shorter (2.00 Å) and two longer (2.04 Å) Ga–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent GaO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°. All Sb–O bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+, one Ga3+, and one Sb5+ atom. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Ga3+, and one Sb5+ atom to form a mixture of distorted corner and edge-sharing OSr4GaSb octahedra. The corner-sharing octahedra tilt angles range from 0–1°.