LiMn2O3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms 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(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms 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(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and edges with three equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms 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(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(5)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 4-7°. In the fourth Li site, Li(4) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms 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(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. There are five 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  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with three equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. 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  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms 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(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms 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(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the fifth Mn site, Mn(5) 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  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)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 2-7°. There are six inequivalent O sites. In the first O site, O(5) is bonded to one Li(1), one Li(3), one Mn(1), one Mn(2), one Mn(3), and one Mn(5) atom to form a mixture of edge and corner-sharing OLi2Mn4 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second O site, O(6) is bonded to one Li(2), one Li(4), one Mn(1), one Mn(2), one Mn(4), and one Mn(5) atom to form a mixture of edge and corner-sharing OLi2Mn4 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the third O site, O(1) is bonded to one Li(1), one Li(3), one Mn(1), one Mn(2), one Mn(3), and one Mn(5) atom to form a mixture of edge and corner-sharing OLi2Mn4 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the fourth O site, O(2) is bonded to one Li(2), one Li(4), one Mn(1), one Mn(2), one Mn(4), and one Mn(5) atom to form a mixture of edge and corner-sharing OLi2Mn4 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the fifth O site, O(3) is bonded to one Li(1), one Li(3), one Mn(1), one Mn(2), one Mn(3), and one Mn(5) atom to form a mixture of edge and corner-sharing OLi2Mn4 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the sixth O site, O(4) is bonded to one Li(2), one Li(4), one Mn(1), one Mn(2), one Mn(4), and one Mn(5) atom to form a mixture of edge and corner-sharing OLi2Mn4 octahedra. The corner-sharing octahedral tilt angles range from 0-7°.
LiMn2O3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms 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(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. Both Li(1)-O(1) bond lengths are 2.31 Å. Both Li(1)-O(3) bond lengths are 2.05 Å. Both Li(1)-O(5) bond lengths are 2.24 Å. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms 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(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and edges with three equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. Both Li(2)-O(2) bond lengths are 2.22 Å. Both Li(2)-O(4) bond lengths are 2.30 Å. Both Li(2)-O(6) bond lengths are 2.21 Å. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms 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(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(5)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 4-7°. Both Li(3)-O(1) bond lengths are 2.06 Å. Both Li(3)-O(3) bond lengths are 2.32 Å. Both Li(3)-O(5) bond lengths are 2.24 Å. In the fourth Li site, Li(4) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms 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(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. Both Li(4)-O(2) bond lengths are 2.33 Å. Both Li(4)-O(4) bond lengths are 2.28 Å. Both Li(4)-O(6) bond lengths are 2.03 Å. There are five 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  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with three equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. The Mn(1)-O(1) bond length is 2.16 Å. The Mn(1)-O(2) bond length is 2.38 Å. The Mn(1)-O(3) bond length is 2.14 Å. The Mn(1)-O(4) bond length is 2.13 Å. The Mn(1)-O(5) bond length is 2.36 Å. The Mn(1)-O(6) bond length is 2.13 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  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. The Mn(2)-O(1) bond length is 2.01 Å. The Mn(2)-O(2) bond length is 2.03 Å. The Mn(2)-O(3) bond length is 2.28 Å. The Mn(2)-O(4) bond length is 2.29 Å. The Mn(2)-O(5) bond length is 2.03 Å. The Mn(2)-O(6) bond length is 2.00 Å. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms 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(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. Both Mn(3)-O(1) bond lengths are 2.18 Å. Both Mn(3)-O(3) bond lengths are 2.21 Å. Both Mn(3)-O(5) bond lengths are 2.22 Å. In the fourth Mn site, Mn(4) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms 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(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. Both Mn(4)-O(2) bond lengths are 2.20 Å. Both Mn(4)-O(4) bond lengths are 2.13 Å. Both Mn(4)-O(6) bond lengths are 2.24 Å. In the fifth Mn site, Mn(5) 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  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)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 2-7°. The Mn(5)-O(1) bond length is 2.31 Å. The Mn(5)-O(2) bond length is 2.03 Å. The Mn(5)-O(3) bond length is 1.98 Å. The Mn(5)-O(4) bond length is 1.97 Å. The Mn(5)-O(5) bond length is 1.99 Å. The Mn(5)-O(6) bond length is 2.32 Å. There are six inequivalent O sites. In the first O site, O(5) is bonded to one Li(1), one Li(3), one Mn(1), one Mn(2), one Mn(3), and one Mn(5) atom to form a mixture of edge and corner-sharing OLi2Mn4 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second O site, O(6) is bonded to one Li(2), one Li(4), one Mn(1), one Mn(2), one Mn(4), and one Mn(5) atom to form a mixture of edge and corner-sharing OLi2Mn4 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the third O site, O(1) is bonded to one Li(1), one Li(3), one Mn(1), one Mn(2), one Mn(3), and one Mn(5) atom to form a mixture of edge and corner-sharing OLi2Mn4 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the fourth O site, O(2) is bonded to one Li(2), one Li(4), one Mn(1), one Mn(2), one Mn(4), and one Mn(5) atom to form a mixture of edge and corner-sharing OLi2Mn4 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the fifth O site, O(3) is bonded to one Li(1), one Li(3), one Mn(1), one Mn(2), one Mn(3), and one Mn(5) atom to form a mixture of edge and corner-sharing OLi2Mn4 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the sixth O site, O(4) is bonded to one Li(2), one Li(4), one Mn(1), one Mn(2), one Mn(4), and one Mn(5) atom to form a mixture of edge and corner-sharing OLi2Mn4 octahedra. The corner-sharing octahedral tilt angles range from 0-7°.