Materials Data on BaSrO2 by Materials Project

Abstract

BaO(SrO) is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- atoms to form BaO6 octahedra that share corners with six equivalent SrO6 octahedra, edges with six equivalent BaO6 octahedra, and edges with six equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ba–O bond lengths are 2.77 Å. Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with six equivalent BaO6 octahedra, edges with six equivalent BaO6 octahedra, and edges with six equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Sr–O bond lengths are 2.65 Å. O2- is bonded to three equivalent Ba2+ and three equivalent Sr2+ atoms to form a mixture of corner and edge-sharing OBa3Sr3 octahedra. The corner-sharing octahedral tilt angles are 0°.