Li4Cr3NiO8 is alpha Po-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 Ni(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(2)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(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 Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. 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(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. There are two inequivalent Cr sites. In the first Cr site, 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(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the second Cr site, Cr(2) 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 Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. Ni(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(2)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(1), and two equivalent Cr(2) atoms to form OLi3Cr3 octahedra that share corners with six equivalent O(1)Li3Cr3 octahedra, edges with four equivalent O(3)Li3Cr2Ni octahedra, and edges with eight equivalent O(2)Li3Cr2Ni 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 Ni(1) atom to form OLi3Cr2Ni octahedra that share corners with six equivalent O(2)Li3Cr2Ni octahedra, edges with four equivalent O(2)Li3Cr2Ni octahedra, edges with four equivalent O(3)Li3Cr2Ni octahedra, and edges with four equivalent O(1)Li3Cr3 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(2), and one Ni(1) atom to form OLi3Cr2Ni octahedra that share corners with six equivalent O(3)Li3Cr2Ni octahedra, edges with four equivalent O(1)Li3Cr3 octahedra, and edges with eight equivalent O(2)Li3Cr2Ni octahedra. The corner-sharing octahedra are not tilted.
Li4Cr3NiO8 is alpha Po-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 Ni(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Both Li(1)-O(3) bond lengths are 2.12 Å. All Li(1)-O(2) bond lengths are 2.17 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(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 Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. Both Li(2)-O(1) bond lengths are 2.16 Å. Both Li(2)-O(2) bond lengths are 2.17 Å. Both Li(2)-O(3) bond lengths are 2.17 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(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Both Li(3)-O(1) bond lengths are 2.16 Å. All Li(3)-O(2) bond lengths are 2.16 Å. There are two inequivalent Cr sites. In the first Cr site, 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(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Both Cr(1)-O(1) bond lengths are 2.03 Å. All Cr(1)-O(2) bond lengths are 2.03 Å. In the second Cr site, Cr(2) 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 Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. Both Cr(2)-O(1) bond lengths are 2.03 Å. Both Cr(2)-O(2) bond lengths are 2.02 Å. Both Cr(2)-O(3) bond lengths are 2.02 Å. Ni(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Both Ni(1)-O(3) bond lengths are 2.07 Å. All Ni(1)-O(2) bond lengths are 2.01 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(1), and two equivalent Cr(2) atoms to form OLi3Cr3 octahedra that share corners with six equivalent O(1)Li3Cr3 octahedra, edges with four equivalent O(3)Li3Cr2Ni octahedra, and edges with eight equivalent O(2)Li3Cr2Ni 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 Ni(1) atom to form OLi3Cr2Ni octahedra that share corners with six equivalent O(2)Li3Cr2Ni octahedra, edges with four equivalent O(2)Li3Cr2Ni octahedra, edges with four equivalent O(3)Li3Cr2Ni octahedra, and edges with four equivalent O(1)Li3Cr3 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(2), and one Ni(1) atom to form OLi3Cr2Ni octahedra that share corners with six equivalent O(3)Li3Cr2Ni octahedra, edges with four equivalent O(1)Li3Cr3 octahedra, and edges with eight equivalent O(2)Li3Cr2Ni octahedra. The corner-sharing octahedra are not tilted.