LiNiO2 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second Li site, Li(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(5) atoms to form LiO6 octahedra that share  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form LiO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form NiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the second Ni site, Ni(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(5) atoms to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with three equivalent Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. In the third Ni site, Ni(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(3)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 Ni(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Li(2), one Ni(1), one Ni(2), and one Ni(3) atom to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), 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 0-5°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Ni(3), 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 0-4°. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Li(3), one Ni(1), one Ni(2), and one Ni(3) atom to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fifth O site, O(5) is bonded to one Li(3), two equivalent Li(2), 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 1-5°.
LiNiO2 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. Both Li(1)-O(2) bond lengths are 2.11 Å. Both Li(1)-O(3) bond lengths are 2.07 Å. Both Li(1)-O(4) bond lengths are 2.04 Å. In the second Li site, Li(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(5) atoms to form LiO6 octahedra that share  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. The Li(2)-O(2) bond length is 2.04 Å. The Li(2)-O(3) bond length is 2.02 Å. There is one shorter (2.05 Å) and one longer (2.34 Å) Li(2)-O(1) bond length. There is one shorter (2.08 Å) and one longer (2.09 Å) Li(2)-O(5) bond length. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form LiO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. The Li(3)-O(1) bond length is 2.09 Å. The Li(3)-O(2) bond length is 2.11 Å. The Li(3)-O(3) bond length is 2.14 Å. The Li(3)-O(5) bond length is 2.11 Å. There is one shorter (2.05 Å) and one longer (2.11 Å) Li(3)-O(4) bond length. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form NiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. The Ni(1)-O(1) bond length is 1.98 Å. The Ni(1)-O(2) bond length is 1.94 Å. The Ni(1)-O(4) bond length is 1.95 Å. The Ni(1)-O(5) bond length is 2.08 Å. There is one shorter (1.94 Å) and one longer (2.06 Å) Ni(1)-O(3) bond length. In the second Ni site, Ni(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(5) atoms to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with three equivalent Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. The Ni(2)-O(1) bond length is 1.92 Å. The Ni(2)-O(4) bond length is 2.09 Å. There is one shorter (1.88 Å) and one longer (2.07 Å) Ni(2)-O(2) bond length. There is one shorter (1.89 Å) and one longer (1.91 Å) Ni(2)-O(5) bond length. In the third Ni site, Ni(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(3)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 Ni(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. Both Ni(3)-O(1) bond lengths are 1.91 Å. Both Ni(3)-O(3) bond lengths are 1.88 Å. Both Ni(3)-O(4) bond lengths are 1.88 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Li(2), one Ni(1), one Ni(2), and one Ni(3) atom to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), 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 0-5°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Ni(3), 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 0-4°. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Li(3), one Ni(1), one Ni(2), and one Ni(3) atom to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fifth O site, O(5) is bonded to one Li(3), two equivalent Li(2), 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 1-5°.