Li4Cr3MnO8 is beta Polonium-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. 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 six equivalent Cr(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 Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Mn(1)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) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Cr(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)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 Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with six equivalent Li(2)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 Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the second Cr site, Cr(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. Mn(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Li(2), one Cr(2), and two equivalent Cr(1) atoms to form OLi3Cr3 octahedra that share corners with six equivalent O(1)Li3Cr3 octahedra, edges with four equivalent O(3)Li3MnCr2 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(1), one Li(2), one Li(3), one Cr(1), one Cr(2), and one Mn(1) atom to form OLi3MnCr2 octahedra that share corners with six equivalent O(2)Li3MnCr2 octahedra, edges with four equivalent O(1)Li3Cr3 octahedra, edges with four equivalent O(2)Li3MnCr2 octahedra, and edges with four equivalent O(3)Li3MnCr2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), two equivalent Cr(1), and one Mn(1) atom to form OLi3MnCr2 octahedra that share corners with six equivalent O(3)Li3MnCr2 octahedra, edges with four equivalent O(1)Li3Cr3 octahedra, and edges with eight equivalent O(2)Li3MnCr2 octahedra. The corner-sharing octahedra are not tilted.
Li4Cr3MnO8 is beta Polonium-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Both Li(1)-O(3) bond lengths are 2.07 Å. All Li(1)-O(2) 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 six equivalent Cr(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 Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Mn(1)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 2.24 Å. Both Li(2)-O(3) bond lengths are 2.16 Å. In the third Li site, Li(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Cr(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. Both Li(3)-O(1) bond lengths are 2.24 Å. All Li(3)-O(2) bond lengths are 2.15 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with six equivalent Li(2)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 Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. Both Cr(1)-O(1) bond lengths are 2.03 Å. Both Cr(1)-O(2) bond lengths are 2.04 Å. Both Cr(1)-O(3) bond lengths are 2.02 Å. In the second Cr site, Cr(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. Both Cr(2)-O(1) bond lengths are 2.04 Å. All Cr(2)-O(2) bond lengths are 2.03 Å. Mn(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Both Mn(1)-O(3) bond lengths are 2.21 Å. All Mn(1)-O(2) bond lengths are 1.98 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Li(2), one Cr(2), and two equivalent Cr(1) atoms to form OLi3Cr3 octahedra that share corners with six equivalent O(1)Li3Cr3 octahedra, edges with four equivalent O(3)Li3MnCr2 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(1), one Li(2), one Li(3), one Cr(1), one Cr(2), and one Mn(1) atom to form OLi3MnCr2 octahedra that share corners with six equivalent O(2)Li3MnCr2 octahedra, edges with four equivalent O(1)Li3Cr3 octahedra, edges with four equivalent O(2)Li3MnCr2 octahedra, and edges with four equivalent O(3)Li3MnCr2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), two equivalent Cr(1), and one Mn(1) atom to form OLi3MnCr2 octahedra that share corners with six equivalent O(3)Li3MnCr2 octahedra, edges with four equivalent O(1)Li3Cr3 octahedra, and edges with eight equivalent O(2)Li3MnCr2 octahedra. The corner-sharing octahedra are not tilted.