LiNiO2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Imma 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 Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, edges with four equivalent Ni(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. 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 Ni(2)O6 octahedra, edges with two 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 Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are two inequivalent Ni sites. In the first Ni site, 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 Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two 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 Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Ni(2) atoms to form OLi4Ni2 octahedra that share corners with six equivalent O(1)Li4Ni2 octahedra, edges with four equivalent O(3)Li2Ni4 octahedra, and edges with eight equivalent O(2)Li3Ni3 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), one Ni(2), and two equivalent Ni(1) atoms to form OLi3Ni3 octahedra that share corners with six equivalent O(2)Li3Ni3 octahedra, edges with four equivalent O(3)Li2Ni4 octahedra, edges with four equivalent O(2)Li3Ni3 octahedra, and edges with four equivalent O(1)Li4Ni2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Li(2), two equivalent Ni(1), and two equivalent Ni(2) atoms to form OLi2Ni4 octahedra that share corners with six equivalent O(3)Li2Ni4 octahedra, edges with four equivalent O(1)Li4Ni2 octahedra, and edges with eight equivalent O(2)Li3Ni3 octahedra. The corner-sharing octahedra are not tilted.
LiNiO2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Imma 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 Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, edges with four equivalent Ni(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. Both Li(1)-O(1) bond lengths are 2.09 Å. All Li(1)-O(2) bond lengths are 2.04 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 Ni(2)O6 octahedra, edges with two 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 Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. Both Li(2)-O(1) bond lengths are 2.15 Å. Both Li(2)-O(2) bond lengths are 2.26 Å. Both Li(2)-O(3) bond lengths are 2.16 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(2) atoms to form NiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. Both Ni(1)-O(3) bond lengths are 2.09 Å. All Ni(1)-O(2) bond lengths are 2.04 Å. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two 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 Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. Both Ni(2)-O(1) bond lengths are 1.92 Å. Both Ni(2)-O(2) bond lengths are 1.91 Å. Both Ni(2)-O(3) bond lengths are 1.91 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Ni(2) atoms to form OLi4Ni2 octahedra that share corners with six equivalent O(1)Li4Ni2 octahedra, edges with four equivalent O(3)Li2Ni4 octahedra, and edges with eight equivalent O(2)Li3Ni3 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), one Ni(2), and two equivalent Ni(1) atoms to form OLi3Ni3 octahedra that share corners with six equivalent O(2)Li3Ni3 octahedra, edges with four equivalent O(3)Li2Ni4 octahedra, edges with four equivalent O(2)Li3Ni3 octahedra, and edges with four equivalent O(1)Li4Ni2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Li(2), two equivalent Ni(1), and two equivalent Ni(2) atoms to form OLi2Ni4 octahedra that share corners with six equivalent O(3)Li2Ni4 octahedra, edges with four equivalent O(1)Li4Ni2 octahedra, and edges with eight equivalent O(2)Li3Ni3 octahedra. The corner-sharing octahedra are not tilted.