Li3MnO4 is Caswellsilverite-like structured and crystallizes in the cubic I-43m space group. Li(1) is bonded to one O(1) and five equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with nine equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. Mn(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with nine equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share corners with six equivalent O(2)Li5Mn octahedra, edges with three equivalent O(1)Li3Mn3 octahedra, and edges with nine equivalent O(2)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 6-10°. In the second O site, O(2) is bonded to five equivalent Li(1) and one Mn(1) atom to form OLi5Mn octahedra that share corners with two equivalent O(1)Li3Mn3 octahedra, corners with four equivalent O(2)Li5Mn octahedra, edges with three equivalent O(1)Li3Mn3 octahedra, and edges with nine equivalent O(2)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 6-10°.
Li3MnO4 is Caswellsilverite-like structured and crystallizes in the cubic I-43m space group. Li(1) is bonded to one O(1) and five equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with nine equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. The Li(1)-O(1) bond length is 2.26 Å. There are a spread of Li(1)-O(2) bond distances ranging from 2.06-2.10 Å. Mn(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with nine equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. All Mn(1)-O(1) bond lengths are 2.02 Å. All Mn(1)-O(2) bond lengths are 1.84 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share corners with six equivalent O(2)Li5Mn octahedra, edges with three equivalent O(1)Li3Mn3 octahedra, and edges with nine equivalent O(2)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 6-10°. In the second O site, O(2) is bonded to five equivalent Li(1) and one Mn(1) atom to form OLi5Mn octahedra that share corners with two equivalent O(1)Li3Mn3 octahedra, corners with four equivalent O(2)Li5Mn octahedra, edges with three equivalent O(1)Li3Mn3 octahedra, and edges with nine equivalent O(2)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 6-10°.