LiNiO2 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form LiO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with five equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the second Li site, Li(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and edges with five equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), two equivalent O(2), and three equivalent O(3) atoms to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with five equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second Ni site, Ni(2) is bonded to one O(2), two equivalent O(1), and three equivalent O(4) atoms to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and edges with five equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-14°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Ni(1), and two equivalent Ni(2) atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 2-15°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Ni(2), and two equivalent Ni(1) atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), and three equivalent Ni(1) atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(1), and three equivalent Ni(2) atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 3-14°.
LiNiO2 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form LiO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with five equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. The Li(1)-O(2) bond length is 2.15 Å. The Li(1)-O(3) bond length is 2.05 Å. Both Li(1)-O(1) bond lengths are 2.04 Å. There is one shorter (2.03 Å) and one longer (2.38 Å) Li(1)-O(4) bond length. In the second Li site, Li(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and edges with five equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. The Li(2)-O(1) bond length is 2.28 Å. The Li(2)-O(4) bond length is 2.05 Å. Both Li(2)-O(2) bond lengths are 2.03 Å. There is one shorter (2.07 Å) and one longer (2.21 Å) Li(2)-O(3) bond length. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), two equivalent O(2), and three equivalent O(3) atoms to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with five equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. The Ni(1)-O(1) bond length is 2.16 Å. There is one shorter (1.95 Å) and one longer (2.18 Å) Ni(1)-O(2) bond length. There is one shorter (1.95 Å) and two longer (2.03 Å) Ni(1)-O(3) bond lengths. In the second Ni site, Ni(2) is bonded to one O(2), two equivalent O(1), and three equivalent O(4) atoms to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and edges with five equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-14°. The Ni(2)-O(2) bond length is 1.93 Å. There is one shorter (1.89 Å) and one longer (1.93 Å) Ni(2)-O(1) bond length. There is one shorter (1.90 Å) and two longer (2.03 Å) Ni(2)-O(4) bond lengths. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Ni(1), and two equivalent Ni(2) atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 2-15°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Ni(2), and two equivalent Ni(1) atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), and three equivalent Ni(1) atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(1), and three equivalent Ni(2) atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 3-14°.