BaCa3O4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. Ba(1) is bonded to six O(2,2,2) atoms to form BaO6 octahedra that share corners with six equivalent Ba(1)O6 octahedra and edges with twelve equivalent Ca(1)O6 octahedra. The corner-sharing octahedra are not tilted. Ca(1) is bonded to two equivalent O(1) and four O(2,2) atoms to form CaO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra, edges with four equivalent Ba(1)O6 octahedra, and edges with eight equivalent Ca(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 Ca(1) atoms to form OCa6 octahedra that share corners with six equivalent O(1)Ca6 octahedra and edges with twelve O(2,2,2)Ba2Ca4 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Ba(1) and four equivalent Ca(1) atoms to form OBa2Ca4 octahedra that share corners with six equivalent O(2)Ba2Ca4 octahedra; edges with four equivalent O(1)Ca6 octahedra; and edges with eight O(2,2)Ba2Ca4 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(2) is bonded to two equivalent Ba(1) and four equivalent Ca(1) atoms to form OBa2Ca4 octahedra that share corners with six equivalent O(2)Ba2Ca4 octahedra; edges with four equivalent O(1)Ca6 octahedra; and edges with eight O(2,2)Ba2Ca4 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(2) is bonded to two equivalent Ba(1) and four equivalent Ca(1) atoms to form OBa2Ca4 octahedra that share corners with six equivalent O(2)Ba2Ca4 octahedra; edges with four equivalent O(1)Ca6 octahedra; and edges with eight O(2,2)Ba2Ca4 octahedra. The corner-sharing octahedra are not tilted.
BaCa3O4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. Ba(1) is bonded to six O(2,2,2) atoms to form BaO6 octahedra that share corners with six equivalent Ba(1)O6 octahedra and edges with twelve equivalent Ca(1)O6 octahedra. The corner-sharing octahedra are not tilted. All Ba(1)-O(2,2,2) bond lengths are 2.55 Å. Ca(1) is bonded to two equivalent O(1) and four O(2,2) atoms to form CaO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra, edges with four equivalent Ba(1)O6 octahedra, and edges with eight equivalent Ca(1)O6 octahedra. The corner-sharing octahedra are not tilted. Both Ca(1)-O(1) bond lengths are 2.55 Å. All Ca(1)-O(2,2) bond lengths are 2.55 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to six equivalent Ca(1) atoms to form OCa6 octahedra that share corners with six equivalent O(1)Ca6 octahedra and edges with twelve O(2,2,2)Ba2Ca4 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Ba(1) and four equivalent Ca(1) atoms to form OBa2Ca4 octahedra that share corners with six equivalent O(2)Ba2Ca4 octahedra; edges with four equivalent O(1)Ca6 octahedra; and edges with eight O(2,2)Ba2Ca4 octahedra. The corner-sharing octahedra are not tilted. All O(2)-Ca(1) bond lengths are 2.55 Å. In the third O site, O(2) is bonded to two equivalent Ba(1) and four equivalent Ca(1) atoms to form OBa2Ca4 octahedra that share corners with six equivalent O(2)Ba2Ca4 octahedra; edges with four equivalent O(1)Ca6 octahedra; and edges with eight O(2,2)Ba2Ca4 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(2) is bonded to two equivalent Ba(1) and four equivalent Ca(1) atoms to form OBa2Ca4 octahedra that share corners with six equivalent O(2)Ba2Ca4 octahedra; edges with four equivalent O(1)Ca6 octahedra; and edges with eight O(2,2)Ba2Ca4 octahedra. The corner-sharing octahedra are not tilted.