Materials Data on BaSrO2 by Materials Project

Abstract

BaO(SrO) is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six equivalent BaO6 octahedra, edges with four equivalent BaO6 octahedra, and edges with eight equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.71 Å) and four longer (2.72 Å) Ba–O bond lengths. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent SrO6 octahedra, edges with four equivalent SrO6 octahedra, and edges with eight equivalent BaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.71 Å) and four longer (2.72 Å) Sr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Sr2+ atoms to form a mixture of edge and corner-sharing OBa2Sr4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Sr2+ atoms to form OBa4Sr2 octahedra that share corners with six equivalent OBa4Sr2 octahedra and edges with twelve OBa2Sr4 octahedra. The corner-sharing octahedral tilt angles are 0°.