Li3Mn2CoO6 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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 Co(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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 Co(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(1)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 5-7°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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 Co(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(1)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 5-13°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms 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 Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with three equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms 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 Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(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 7-13°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), one Mn(2), and one Co(1) atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), one Mn(2), and one Co(1) atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), one Mn(2), and one Co(1) atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 1-7°.
Li3Mn2CoO6 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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 Co(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. Both Li(1)-O(1) bond lengths are 2.16 Å. Both Li(1)-O(2) bond lengths are 2.18 Å. Both Li(1)-O(3) bond lengths are 2.20 Å. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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 Co(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(1)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 5-7°. Both Li(2)-O(1) bond lengths are 2.15 Å. Both Li(2)-O(2) bond lengths are 2.38 Å. Both Li(2)-O(3) bond lengths are 2.05 Å. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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 Co(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(1)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 5-13°. Both Li(3)-O(1) bond lengths are 2.21 Å. Both Li(3)-O(2) bond lengths are 2.07 Å. Both Li(3)-O(3) bond lengths are 2.15 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms 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 Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with three equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. Both Mn(1)-O(1) bond lengths are 1.97 Å. Both Mn(1)-O(2) bond lengths are 1.97 Å. Both Mn(1)-O(3) bond lengths are 1.92 Å. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms 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 Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. Both Mn(2)-O(1) bond lengths are 1.97 Å. Both Mn(2)-O(2) bond lengths are 1.99 Å. Both Mn(2)-O(3) bond lengths are 2.21 Å. Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(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 7-13°. Both Co(1)-O(1) bond lengths are 2.20 Å. Both Co(1)-O(2) bond lengths are 2.09 Å. Both Co(1)-O(3) bond lengths are 2.07 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), one Mn(2), and one Co(1) atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), one Mn(2), and one Co(1) atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), one Mn(2), and one Co(1) atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 1-7°.