Mg3FeO4 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to six equivalent O(2) atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra are not tilted. In the second Mg site, Mg(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form MgO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with six equivalent Mg(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Mg(2)O6 octahedra, edges with six equivalent Mg(2)O6 octahedra, and edges with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Mg(2) and three equivalent Fe(1) atoms to form OMg3Fe3 octahedra that share corners with three equivalent O(1)Mg3Fe3 octahedra, corners with three equivalent O(2)Mg6 octahedra, edges with three equivalent O(2)Mg6 octahedra, and edges with nine equivalent O(1)Mg3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to three equivalent Mg(1) and three equivalent Mg(2) atoms to form OMg6 octahedra that share corners with three equivalent O(1)Mg3Fe3 octahedra, corners with three equivalent O(2)Mg6 octahedra, edges with three equivalent O(1)Mg3Fe3 octahedra, and edges with nine equivalent O(2)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°.
Mg3FeO4 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to six equivalent O(2) atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra are not tilted. There are a spread of Mg(1)-O(2) bond distances ranging from 2.09-2.11 Å. In the second Mg site, Mg(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form MgO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with six equivalent Mg(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There is one shorter (2.08 Å) and two longer (2.09 Å) Mg(2)-O(1) bond lengths. There are two shorter (2.10 Å) and one longer (2.11 Å) Mg(2)-O(2) bond length. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Mg(2)O6 octahedra, edges with six equivalent Mg(2)O6 octahedra, and edges with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. There are a spread of Fe(1)-O(1) bond distances ranging from 2.09-2.21 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Mg(2) and three equivalent Fe(1) atoms to form OMg3Fe3 octahedra that share corners with three equivalent O(1)Mg3Fe3 octahedra, corners with three equivalent O(2)Mg6 octahedra, edges with three equivalent O(2)Mg6 octahedra, and edges with nine equivalent O(1)Mg3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to three equivalent Mg(1) and three equivalent Mg(2) atoms to form OMg6 octahedra that share corners with three equivalent O(1)Mg3Fe3 octahedra, corners with three equivalent O(2)Mg6 octahedra, edges with three equivalent O(1)Mg3Fe3 octahedra, and edges with nine equivalent O(2)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°.