Materials Data on Ba3CaO4 by Materials Project

Abstract

Ba3CaO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m 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 CaO6 octahedra, and edges with eight equivalent BaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.74 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra and edges with twelve equivalent BaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Ba2+ atoms to form OBa6 octahedra that share corners with six equivalent OBa6 octahedra and edges with twelve OBa4Ca2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Ca2+ atoms to form OBa4Ca2 octahedra that share corners with six equivalent OBa4Ca2 octahedra and edges with twelve OBa6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Ba bond lengths are 2.74 Å. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Ca2+ atoms to form OBa4Ca2 octahedra that share corners with six equivalent OBa4Ca2 octahedra and edges with twelve OBa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Ca2+ atoms to form OBa4Ca2 octahedra that share corners with six equivalent OBa4Ca2 octahedra and edges with twelve OBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.