Li3Cr2(NiO4)2 crystallizes in the monoclinic C2/m space group. There are two 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 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 Cr(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. In the second Li site, Li(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)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 6-11°. 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(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Ni(2)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 6-11°. In the second Ni site, Ni(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Cr(1), one Ni(1), and one Ni(2) atom to form OLi2CrNi2 square pyramids that share corners with two equivalent O(2)Li2Cr2Ni square pyramids, corners with seven equivalent O(1)Li2CrNi2 square pyramids, edges with four equivalent O(3)Li3Cr2Ni octahedra, edges with two equivalent O(2)Li2Cr2Ni square pyramids, and edges with two equivalent O(1)Li2CrNi2 square pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Cr(1), and one Ni(2) atom to form OLi2Cr2Ni square pyramids that share corners with four equivalent O(1)Li2CrNi2 square pyramids, corners with five equivalent O(2)Li2Cr2Ni square pyramids, edges with four equivalent O(3)Li3Cr2Ni octahedra, and edges with four equivalent O(1)Li2CrNi2 square pyramids. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), two equivalent Cr(1), and one Ni(1) atom to form OLi3Cr2Ni octahedra that share corners with six equivalent O(3)Li3Cr2Ni octahedra, edges with four equivalent O(2)Li2Cr2Ni square pyramids, and edges with eight equivalent O(1)Li2CrNi2 square pyramids. The corner-sharing octahedra are not tilted.
Li3Cr2(NiO4)2 crystallizes in the monoclinic C2/m space group. There are two 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 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 Cr(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. Both Li(1)-O(1) bond lengths are 2.15 Å. Both Li(1)-O(2) bond lengths are 2.14 Å. Both Li(1)-O(3) bond lengths are 2.16 Å. In the second Li site, Li(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)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 6-11°. Both Li(2)-O(3) bond lengths are 2.05 Å. All Li(2)-O(1) bond lengths are 2.15 Å. 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(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. Both Cr(1)-O(1) bond lengths are 2.00 Å. Both Cr(1)-O(2) bond lengths are 2.03 Å. Both Cr(1)-O(3) bond lengths are 2.00 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Ni(2)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 6-11°. Both Ni(1)-O(3) bond lengths are 2.08 Å. All Ni(1)-O(1) bond lengths are 2.02 Å. In the second Ni site, Ni(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. Both Ni(2)-O(2) bond lengths are 1.90 Å. All Ni(2)-O(1) bond lengths are 1.90 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Cr(1), one Ni(1), and one Ni(2) atom to form OLi2CrNi2 square pyramids that share corners with two equivalent O(2)Li2Cr2Ni square pyramids, corners with seven equivalent O(1)Li2CrNi2 square pyramids, edges with four equivalent O(3)Li3Cr2Ni octahedra, edges with two equivalent O(2)Li2Cr2Ni square pyramids, and edges with two equivalent O(1)Li2CrNi2 square pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Cr(1), and one Ni(2) atom to form OLi2Cr2Ni square pyramids that share corners with four equivalent O(1)Li2CrNi2 square pyramids, corners with five equivalent O(2)Li2Cr2Ni square pyramids, edges with four equivalent O(3)Li3Cr2Ni octahedra, and edges with four equivalent O(1)Li2CrNi2 square pyramids. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), two equivalent Cr(1), and one Ni(1) atom to form OLi3Cr2Ni octahedra that share corners with six equivalent O(3)Li3Cr2Ni octahedra, edges with four equivalent O(2)Li2Cr2Ni square pyramids, and edges with eight equivalent O(1)Li2CrNi2 square pyramids. The corner-sharing octahedra are not tilted.