Li2MnO3 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. In the third Li site, Li(3) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with five equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. Mn(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form MnO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with five equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), three equivalent Li(3), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share  a cornercorner with one O(1)Li4Mn2 octahedra,  a cornercorner with one O(3)Li5Mn octahedra, corners with four equivalent O(2)Li3Mn3 octahedra, edges with four equivalent O(2)Li3Mn3 octahedra, edges with four equivalent O(1)Li4Mn2 octahedra, and edges with four equivalent O(3)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(3), and three equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share  a cornercorner with one O(2)Li3Mn3 octahedra,  a cornercorner with one O(3)Li5Mn octahedra, corners with four equivalent O(1)Li4Mn2 octahedra, edges with four equivalent O(2)Li3Mn3 octahedra, edges with four equivalent O(1)Li4Mn2 octahedra, and edges with four equivalent O(3)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(1), two equivalent Li(2), and one Mn(1) atom to form OLi5Mn octahedra that share  a cornercorner with one O(2)Li3Mn3 octahedra,  a cornercorner with one O(1)Li4Mn2 octahedra, corners with four equivalent O(3)Li5Mn octahedra, edges with four equivalent O(2)Li3Mn3 octahedra, edges with four equivalent O(1)Li4Mn2 octahedra, and edges with four equivalent O(3)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-7°.
Li2MnO3 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. Both Li(1)-O(2) bond lengths are 2.11 Å. All Li(1)-O(3) bond lengths are 2.07 Å. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. Both Li(2)-O(1) bond lengths are 2.09 Å. There are two shorter (2.08 Å) and two longer (2.09 Å) Li(2)-O(3) bond lengths. In the third Li site, Li(3) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with five equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. The Li(3)-O(3) bond length is 2.04 Å. Both Li(3)-O(2) bond lengths are 2.23 Å. There are a spread of Li(3)-O(1) bond distances ranging from 2.13-2.19 Å. Mn(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form MnO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with five equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. The Mn(1)-O(3) bond length is 1.81 Å. Both Mn(1)-O(1) bond lengths are 1.93 Å. There are two shorter (1.99 Å) and one longer (2.05 Å) Mn(1)-O(2) bond length. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), three equivalent Li(3), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share  a cornercorner with one O(1)Li4Mn2 octahedra,  a cornercorner with one O(3)Li5Mn octahedra, corners with four equivalent O(2)Li3Mn3 octahedra, edges with four equivalent O(2)Li3Mn3 octahedra, edges with four equivalent O(1)Li4Mn2 octahedra, and edges with four equivalent O(3)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(3), and three equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share  a cornercorner with one O(2)Li3Mn3 octahedra,  a cornercorner with one O(3)Li5Mn octahedra, corners with four equivalent O(1)Li4Mn2 octahedra, edges with four equivalent O(2)Li3Mn3 octahedra, edges with four equivalent O(1)Li4Mn2 octahedra, and edges with four equivalent O(3)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(1), two equivalent Li(2), and one Mn(1) atom to form OLi5Mn octahedra that share  a cornercorner with one O(2)Li3Mn3 octahedra,  a cornercorner with one O(1)Li4Mn2 octahedra, corners with four equivalent O(3)Li5Mn octahedra, edges with four equivalent O(2)Li3Mn3 octahedra, edges with four equivalent O(1)Li4Mn2 octahedra, and edges with four equivalent O(3)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-7°.