Mg3MoO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. Mg(1) is bonded to two equivalent O(2) and four O(1,1) atoms to form MgO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with four equivalent Mo(1)O6 octahedra, and edges with eight equivalent Mg(1)O6 octahedra. The corner-sharing octahedra are not tilted. Mo(1) is bonded to six O(1,1,1) atoms to form MoO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra and edges with twelve equivalent Mg(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 four equivalent Mg(1) and two equivalent Mo(1) atoms to form OMg4Mo2 octahedra that share corners with six equivalent O(1)Mg4Mo2 octahedra; edges with four equivalent O(2)Mg6 octahedra; and edges with eight O(1,1)Mg4Mo2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to six equivalent Mg(1) atoms to form OMg6 octahedra that share corners with six equivalent O(2)Mg6 octahedra and edges with twelve O(1,1,1)Mg4Mo2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(1) is bonded to four equivalent Mg(1) and two equivalent Mo(1) atoms to form OMg4Mo2 octahedra that share corners with six equivalent O(1)Mg4Mo2 octahedra; edges with four equivalent O(2)Mg6 octahedra; and edges with eight O(1,1)Mg4Mo2 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(1) is bonded to four equivalent Mg(1) and two equivalent Mo(1) atoms to form OMg4Mo2 octahedra that share corners with six equivalent O(1)Mg4Mo2 octahedra; edges with four equivalent O(2)Mg6 octahedra; and edges with eight O(1,1)Mg4Mo2 octahedra. The corner-sharing octahedra are not tilted.
Mg3MoO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. Mg(1) is bonded to two equivalent O(2) and four O(1,1) atoms to form MgO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with four equivalent Mo(1)O6 octahedra, and edges with eight equivalent Mg(1)O6 octahedra. The corner-sharing octahedra are not tilted. Both Mg(1)-O(2) bond lengths are 2.23 Å. All Mg(1)-O(1,1) bond lengths are 2.23 Å. Mo(1) is bonded to six O(1,1,1) atoms to form MoO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra and edges with twelve equivalent Mg(1)O6 octahedra. The corner-sharing octahedra are not tilted. All Mo(1)-O(1,1,1) bond lengths are 2.23 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Mg(1) and two equivalent Mo(1) atoms to form OMg4Mo2 octahedra that share corners with six equivalent O(1)Mg4Mo2 octahedra; edges with four equivalent O(2)Mg6 octahedra; and edges with eight O(1,1)Mg4Mo2 octahedra. The corner-sharing octahedra are not tilted. All O(1)-Mg(1) bond lengths are 2.23 Å. In the second O site, O(2) is bonded to six equivalent Mg(1) atoms to form OMg6 octahedra that share corners with six equivalent O(2)Mg6 octahedra and edges with twelve O(1,1,1)Mg4Mo2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(1) is bonded to four equivalent Mg(1) and two equivalent Mo(1) atoms to form OMg4Mo2 octahedra that share corners with six equivalent O(1)Mg4Mo2 octahedra; edges with four equivalent O(2)Mg6 octahedra; and edges with eight O(1,1)Mg4Mo2 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(1) is bonded to four equivalent Mg(1) and two equivalent Mo(1) atoms to form OMg4Mo2 octahedra that share corners with six equivalent O(1)Mg4Mo2 octahedra; edges with four equivalent O(2)Mg6 octahedra; and edges with eight O(1,1)Mg4Mo2 octahedra. The corner-sharing octahedra are not tilted.