LiMn2O3 is Caswellsilverite-like structured and crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with three equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. There are six inequivalent O sites. In the first O site, O(5) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(2), one Mn(3), and one Mn(4) atom to form a mixture of edge and corner-sharing OLi2Mn4 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the second O site, O(6) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(2), one Mn(3), and one Mn(4) atom to form a mixture of edge and corner-sharing OLi2Mn4 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the third O site, O(1) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(2), one Mn(3), and one Mn(4) atom to form a mixture of edge and corner-sharing OLi2Mn4 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the fourth O site, O(2) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(2), one Mn(3), and one Mn(4) atom to form a mixture of edge and corner-sharing OLi2Mn4 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the fifth O site, O(3) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(2), one Mn(3), and one Mn(4) atom to form a mixture of edge and corner-sharing OLi2Mn4 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the sixth O site, O(4) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(2), one Mn(3), and one Mn(4) atom to form a mixture of edge and corner-sharing OLi2Mn4 octahedra. The corner-sharing octahedral tilt angles range from 1-5°.
LiMn2O3 is Caswellsilverite-like structured and crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. The Li(1)-O(1) bond length is 2.23 Å. The Li(1)-O(2) bond length is 2.24 Å. The Li(1)-O(3) bond length is 2.37 Å. The Li(1)-O(4) bond length is 2.33 Å. The Li(1)-O(5) bond length is 2.04 Å. The Li(1)-O(6) bond length is 2.06 Å. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. The Li(2)-O(1) bond length is 2.33 Å. The Li(2)-O(2) bond length is 2.27 Å. The Li(2)-O(3) bond length is 2.22 Å. The Li(2)-O(4) bond length is 2.18 Å. The Li(2)-O(5) bond length is 2.26 Å. The Li(2)-O(6) bond length is 2.27 Å. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with three equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. The Mn(1)-O(1) bond length is 2.13 Å. The Mn(1)-O(2) bond length is 2.15 Å. The Mn(1)-O(3) bond length is 2.36 Å. The Mn(1)-O(4) bond length is 2.33 Å. The Mn(1)-O(5) bond length is 2.14 Å. The Mn(1)-O(6) bond length is 2.15 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. The Mn(2)-O(1) bond length is 2.32 Å. The Mn(2)-O(2) bond length is 1.97 Å. The Mn(2)-O(3) bond length is 2.01 Å. The Mn(2)-O(4) bond length is 2.00 Å. The Mn(2)-O(5) bond length is 2.31 Å. The Mn(2)-O(6) bond length is 1.97 Å. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. The Mn(3)-O(1) bond length is 2.14 Å. The Mn(3)-O(2) bond length is 2.14 Å. The Mn(3)-O(3) bond length is 2.21 Å. The Mn(3)-O(4) bond length is 2.29 Å. The Mn(3)-O(5) bond length is 2.22 Å. The Mn(3)-O(6) bond length is 2.22 Å. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. The Mn(4)-O(1) bond length is 1.99 Å. The Mn(4)-O(2) bond length is 2.33 Å. The Mn(4)-O(3) bond length is 2.00 Å. The Mn(4)-O(4) bond length is 2.01 Å. The Mn(4)-O(5) bond length is 1.99 Å. The Mn(4)-O(6) bond length is 2.29 Å. There are six inequivalent O sites. In the first O site, O(5) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(2), one Mn(3), and one Mn(4) atom to form a mixture of edge and corner-sharing OLi2Mn4 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the second O site, O(6) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(2), one Mn(3), and one Mn(4) atom to form a mixture of edge and corner-sharing OLi2Mn4 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the third O site, O(1) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(2), one Mn(3), and one Mn(4) atom to form a mixture of edge and corner-sharing OLi2Mn4 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the fourth O site, O(2) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(2), one Mn(3), and one Mn(4) atom to form a mixture of edge and corner-sharing OLi2Mn4 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the fifth O site, O(3) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(2), one Mn(3), and one Mn(4) atom to form a mixture of edge and corner-sharing OLi2Mn4 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the sixth O site, O(4) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(2), one Mn(3), and one Mn(4) atom to form a mixture of edge and corner-sharing OLi2Mn4 octahedra. The corner-sharing octahedral tilt angles range from 1-5°.