Materials Data on Sr3CaO4 by Materials Project

Abstract

Sr3CaO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent SrO6 octahedra, edges with four equivalent CaO6 octahedra, and edges with eight equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.56 Å. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra and edges with twelve equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.56 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Sr2+ atoms to form OSr6 octahedra that share corners with six equivalent OSr6 octahedra and edges with twelve equivalent OSr4Ca2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Ca2+ atoms to form OSr4Ca2 octahedra that share corners with six equivalent OSr4Ca2 octahedra and edges with twelve OSr6 octahedra. The corner-sharing octahedral tilt angles are 0°.