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 one O(3), two equivalent O(1), and three equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-13°. 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 Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-12°. In the third Li site, Li(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. Mn(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-12°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share corners with two equivalent O(3)Li3Mn3 octahedra, corners with two equivalent O(1)Li4Mn2 octahedra, corners with two equivalent O(2)Li5Mn octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with five equivalent O(3)Li3Mn3 octahedra, and edges with five equivalent O(2)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-14°. In the second O site, O(2) is bonded to two equivalent Li(3), three equivalent Li(1), and one Mn(1) atom to form OLi5Mn octahedra that share corners with two equivalent O(3)Li3Mn3 octahedra, corners with two equivalent O(1)Li4Mn2 octahedra, corners with two equivalent O(2)Li5Mn octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with five equivalent O(1)Li4Mn2 octahedra, and edges with five equivalent O(2)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-14°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), and three equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share corners with two equivalent O(3)Li3Mn3 octahedra, corners with two equivalent O(1)Li4Mn2 octahedra, corners with two equivalent O(2)Li5Mn octahedra, edges with two equivalent O(2)Li5Mn octahedra, edges with five equivalent O(3)Li3Mn3 octahedra, and edges with five equivalent O(1)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°.
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 one O(3), two equivalent O(1), and three equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-13°. The Li(1)-O(3) bond length is 2.28 Å. There is one shorter (2.26 Å) and one longer (2.29 Å) Li(1)-O(1) bond length. There are two shorter (2.01 Å) and one longer (2.06 Å) Li(1)-O(2) bond length. 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 Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-12°. Both Li(2)-O(1) bond lengths are 2.04 Å. There are two shorter (2.16 Å) and two longer (2.17 Å) Li(2)-O(3) bond lengths. In the third Li site, Li(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. Both Li(3)-O(1) bond lengths are 2.08 Å. There are two shorter (2.11 Å) and two longer (2.12 Å) Li(3)-O(2) bond lengths. Mn(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-12°. The Mn(1)-O(2) bond length is 1.81 Å. Both Mn(1)-O(1) bond lengths are 1.93 Å. There are two shorter (1.98 Å) and one longer (2.07 Å) Mn(1)-O(3) bond length. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share corners with two equivalent O(3)Li3Mn3 octahedra, corners with two equivalent O(1)Li4Mn2 octahedra, corners with two equivalent O(2)Li5Mn octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with five equivalent O(3)Li3Mn3 octahedra, and edges with five equivalent O(2)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-14°. In the second O site, O(2) is bonded to two equivalent Li(3), three equivalent Li(1), and one Mn(1) atom to form OLi5Mn octahedra that share corners with two equivalent O(3)Li3Mn3 octahedra, corners with two equivalent O(1)Li4Mn2 octahedra, corners with two equivalent O(2)Li5Mn octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with five equivalent O(1)Li4Mn2 octahedra, and edges with five equivalent O(2)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-14°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), and three equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share corners with two equivalent O(3)Li3Mn3 octahedra, corners with two equivalent O(1)Li4Mn2 octahedra, corners with two equivalent O(2)Li5Mn octahedra, edges with two equivalent O(2)Li5Mn octahedra, edges with five equivalent O(3)Li3Mn3 octahedra, and edges with five equivalent O(1)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°.