Materials Data on SrCa3O4 by Materials Project

Abstract

SrCa3O4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with six equivalent SrO6 octahedra and edges with twelve equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.47 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra, edges with four equivalent SrO6 octahedra, and edges with eight equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.47 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and four equivalent Ca2+ atoms to form a mixture of edge and corner-sharing OSr2Ca4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to six equivalent Ca2+ atoms to form OCa6 octahedra that share corners with six equivalent OCa6 octahedra and edges with twelve equivalent OSr2Ca4 octahedra. The corner-sharing octahedral tilt angles are 0°.