Li5CrMn2O8 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. In the third Li site, Li(3) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. In the fourth Li site, Li(4) 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 six equivalent Mn(1)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 two equivalent Li(4)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. Cr(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. 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 six equivalent Li(4)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 two equivalent Li(4)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(4), 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(2)Li4Mn2 octahedra, and edges with eight equivalent O(3)Li4MnCr octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), one Li(3), two equivalent Li(4), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share corners with six equivalent O(2)Li4Mn2 octahedra, edges with four equivalent O(1)Li3Mn2Cr octahedra, and edges with eight equivalent O(3)Li4MnCr octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Cr(1), and one Mn(1) atom to form OLi4MnCr octahedra that share corners with six equivalent O(3)Li4MnCr octahedra, edges with four equivalent O(1)Li3Mn2Cr octahedra, edges with four equivalent O(2)Li4Mn2 octahedra, and edges with four equivalent O(3)Li4MnCr octahedra. The corner-sharing octahedra are not tilted.
Li5CrMn2O8 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. Both Li(1)-O(1) bond lengths are 2.09 Å. All Li(1)-O(3) bond lengths are 2.14 Å. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. Both Li(2)-O(2) bond lengths are 2.07 Å. All Li(2)-O(3) bond lengths are 2.08 Å. In the third Li site, Li(3) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. Both Li(3)-O(2) bond lengths are 2.06 Å. All Li(3)-O(3) bond lengths are 2.07 Å. In the fourth Li site, Li(4) 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 six equivalent Mn(1)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 two equivalent Li(4)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. Both Li(4)-O(1) bond lengths are 2.17 Å. Both Li(4)-O(2) bond lengths are 2.19 Å. Both Li(4)-O(3) bond lengths are 2.19 Å. Cr(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. Both Cr(1)-O(1) bond lengths are 2.03 Å. All Cr(1)-O(3) bond lengths are 2.01 Å. 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 six equivalent Li(4)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 two equivalent Li(4)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. Both Mn(1)-O(1) bond lengths are 1.98 Å. Both Mn(1)-O(2) bond lengths are 1.96 Å. Both Mn(1)-O(3) bond lengths are 1.93 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(4), 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(2)Li4Mn2 octahedra, and edges with eight equivalent O(3)Li4MnCr octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), one Li(3), two equivalent Li(4), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share corners with six equivalent O(2)Li4Mn2 octahedra, edges with four equivalent O(1)Li3Mn2Cr octahedra, and edges with eight equivalent O(3)Li4MnCr octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Cr(1), and one Mn(1) atom to form OLi4MnCr octahedra that share corners with six equivalent O(3)Li4MnCr octahedra, edges with four equivalent O(1)Li3Mn2Cr octahedra, edges with four equivalent O(2)Li4Mn2 octahedra, and edges with four equivalent O(3)Li4MnCr octahedra. The corner-sharing octahedra are not tilted.