Ba3CaO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. Ba(1) is bonded to two equivalent O(1) and four O(2,2) atoms to form BaO6 octahedra that share corners with six equivalent Ba(1)O6 octahedra, edges with four equivalent Ca(1)O6 octahedra, and edges with eight equivalent Ba(1)O6 octahedra. The corner-sharing octahedra are not tilted. Ca(1) is bonded to six O(2,2,2) atoms to form CaO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra and edges with twelve equivalent Ba(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded to six equivalent Ba(1) atoms to form OBa6 octahedra that share corners with six equivalent O(1)Ba6 octahedra and edges with twelve O(2,2,2)Ba4Ca2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Ca(1) atoms to form OBa4Ca2 octahedra that share corners with six equivalent O(2)Ba4Ca2 octahedra; edges with four equivalent O(1)Ba6 octahedra; and edges with eight O(2,2)Ba4Ca2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Ca(1) atoms to form OBa4Ca2 octahedra that share corners with six equivalent O(2)Ba4Ca2 octahedra; edges with four equivalent O(1)Ba6 octahedra; and edges with eight O(2,2)Ba4Ca2 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Ca(1) atoms to form OBa4Ca2 octahedra that share corners with six equivalent O(2)Ba4Ca2 octahedra; edges with four equivalent O(1)Ba6 octahedra; and edges with eight O(2,2)Ba4Ca2 octahedra. The corner-sharing octahedra are not tilted.
Ba3CaO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. Ba(1) is bonded to two equivalent O(1) and four O(2,2) atoms to form BaO6 octahedra that share corners with six equivalent Ba(1)O6 octahedra, edges with four equivalent Ca(1)O6 octahedra, and edges with eight equivalent Ba(1)O6 octahedra. The corner-sharing octahedra are not tilted. Both Ba(1)-O(1) bond lengths are 2.74 Å. All Ba(1)-O(2,2) bond lengths are 2.74 Å. Ca(1) is bonded to six O(2,2,2) atoms to form CaO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra and edges with twelve equivalent Ba(1)O6 octahedra. The corner-sharing octahedra are not tilted. All Ca(1)-O(2,2,2) bond lengths are 2.74 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to six equivalent Ba(1) atoms to form OBa6 octahedra that share corners with six equivalent O(1)Ba6 octahedra and edges with twelve O(2,2,2)Ba4Ca2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Ca(1) atoms to form OBa4Ca2 octahedra that share corners with six equivalent O(2)Ba4Ca2 octahedra; edges with four equivalent O(1)Ba6 octahedra; and edges with eight O(2,2)Ba4Ca2 octahedra. The corner-sharing octahedra are not tilted. All O(2)-Ba(1) bond lengths are 2.74 Å. In the third O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Ca(1) atoms to form OBa4Ca2 octahedra that share corners with six equivalent O(2)Ba4Ca2 octahedra; edges with four equivalent O(1)Ba6 octahedra; and edges with eight O(2,2)Ba4Ca2 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Ca(1) atoms to form OBa4Ca2 octahedra that share corners with six equivalent O(2)Ba4Ca2 octahedra; edges with four equivalent O(1)Ba6 octahedra; and edges with eight O(2,2)Ba4Ca2 octahedra. The corner-sharing octahedra are not tilted.