Li2CrMnO4 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)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) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Cr(1), and two equivalent Mn(1) atoms to form OLi3Mn2Cr octahedra that share corners with six equivalent O(1)Li3Mn2Cr octahedra, edges with four equivalent O(1)Li3Mn2Cr octahedra, and edges with eight equivalent O(2)Li3MnCr2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Cr(1), and one Mn(1) atom to form OLi3MnCr2 octahedra that share corners with six equivalent O(2)Li3MnCr2 octahedra, edges with four equivalent O(2)Li3MnCr2 octahedra, and edges with eight equivalent O(1)Li3Mn2Cr octahedra. The corner-sharing octahedra are not tilted.
Li2CrMnO4 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. Both Li(1)-O(1) bond lengths are 2.29 Å. All Li(1)-O(2) bond lengths are 2.14 Å. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. Both Li(2)-O(2) bond lengths are 2.13 Å. All Li(2)-O(1) bond lengths are 2.18 Å. Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. Both Cr(1)-O(1) bond lengths are 2.07 Å. All Cr(1)-O(2) bond lengths are 2.02 Å. Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. Both Mn(1)-O(2) bond lengths are 2.23 Å. All Mn(1)-O(1) bond lengths are 1.98 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Cr(1), and two equivalent Mn(1) atoms to form OLi3Mn2Cr octahedra that share corners with six equivalent O(1)Li3Mn2Cr octahedra, edges with four equivalent O(1)Li3Mn2Cr octahedra, and edges with eight equivalent O(2)Li3MnCr2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Cr(1), and one Mn(1) atom to form OLi3MnCr2 octahedra that share corners with six equivalent O(2)Li3MnCr2 octahedra, edges with four equivalent O(2)Li3MnCr2 octahedra, and edges with eight equivalent O(1)Li3Mn2Cr octahedra. The corner-sharing octahedra are not tilted.