Mg3HfO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. Mg(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with four equivalent Hf(1)O6 octahedra, and edges with eight equivalent Mg(1)O6 octahedra. The corner-sharing octahedra are not tilted. Hf(1) is bonded to six equivalent O(1) atoms to form HfO6 octahedra that share corners with six equivalent Hf(1)O6 octahedra and edges with twelve equivalent Mg(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Mg(1) and two equivalent Hf(1) atoms to form OHf2Mg4 octahedra that share corners with six equivalent O(1)Hf2Mg4 octahedra, edges with four equivalent O(2)Mg6 octahedra, and edges with eight equivalent O(1)Hf2Mg4 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 equivalent O(1)Hf2Mg4 octahedra. The corner-sharing octahedra are not tilted.
Mg3HfO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. Mg(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with four equivalent Hf(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 2.21 Å. All Mg(1)-O(1) bond lengths are 2.21 Å. Hf(1) is bonded to six equivalent O(1) atoms to form HfO6 octahedra that share corners with six equivalent Hf(1)O6 octahedra and edges with twelve equivalent Mg(1)O6 octahedra. The corner-sharing octahedra are not tilted. All Hf(1)-O(1) bond lengths are 2.21 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Mg(1) and two equivalent Hf(1) atoms to form OHf2Mg4 octahedra that share corners with six equivalent O(1)Hf2Mg4 octahedra, edges with four equivalent O(2)Mg6 octahedra, and edges with eight equivalent O(1)Hf2Mg4 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 equivalent O(1)Hf2Mg4 octahedra. The corner-sharing octahedra are not tilted.