LiNi2O3 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(5)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(5)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with three equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form NiO6 octahedra that share  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(5)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the third Ni site, Ni(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with six equivalent Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the fourth Ni site, Ni(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the fifth Ni site, Ni(5) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with three equivalent Ni(3)O6 octahedra, and edges with three equivalent Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Ni(2), one Ni(4), and two equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OLi2Ni4 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Ni(2), one Ni(3), and two equivalent Ni(5) atoms to form a mixture of edge and corner-sharing OLi2Ni4 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Ni(2), one Ni(4), and two equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OLi2Ni4 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Ni(2), one Ni(3), and two equivalent Ni(5) atoms to form a mixture of edge and corner-sharing OLi2Ni4 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Ni(2), one Ni(4), and two equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OLi2Ni4 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Ni(2), one Ni(3), and two equivalent Ni(5) atoms to form a mixture of edge and corner-sharing OLi2Ni4 octahedra. The corner-sharing octahedral tilt angles range from 0-6°.
LiNi2O3 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(5)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. The Li(1)-O(1) bond length is 2.10 Å. The Li(1)-O(2) bond length is 2.12 Å. The Li(1)-O(3) bond length is 2.08 Å. The Li(1)-O(4) bond length is 2.04 Å. The Li(1)-O(5) bond length is 2.16 Å. The Li(1)-O(6) bond length is 2.16 Å. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(5)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. The Li(2)-O(1) bond length is 2.24 Å. The Li(2)-O(2) bond length is 2.20 Å. The Li(2)-O(3) bond length is 2.06 Å. The Li(2)-O(4) bond length is 2.03 Å. The Li(2)-O(5) bond length is 2.06 Å. The Li(2)-O(6) bond length is 2.08 Å. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with three equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. There is one shorter (2.05 Å) and one longer (2.06 Å) Ni(1)-O(1) bond length. There is one shorter (1.99 Å) and one longer (2.01 Å) Ni(1)-O(3) bond length. Both Ni(1)-O(5) bond lengths are 2.04 Å. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form NiO6 octahedra that share  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(5)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. The Ni(2)-O(1) bond length is 2.00 Å. The Ni(2)-O(2) bond length is 2.00 Å. The Ni(2)-O(3) bond length is 2.01 Å. The Ni(2)-O(4) bond length is 1.99 Å. The Ni(2)-O(5) bond length is 2.07 Å. The Ni(2)-O(6) bond length is 2.03 Å. In the third Ni site, Ni(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with six equivalent Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. Both Ni(3)-O(2) bond lengths are 1.89 Å. Both Ni(3)-O(4) bond lengths are 2.15 Å. Both Ni(3)-O(6) bond lengths are 1.89 Å. In the fourth Ni site, Ni(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. Both Ni(4)-O(1) bond lengths are 1.90 Å. Both Ni(4)-O(3) bond lengths are 2.10 Å. Both Ni(4)-O(5) bond lengths are 1.89 Å. In the fifth Ni site, Ni(5) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with three equivalent Ni(3)O6 octahedra, and edges with three equivalent Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. There is one shorter (2.05 Å) and one longer (2.06 Å) Ni(5)-O(2) bond length. There is one shorter (2.00 Å) and one longer (2.01 Å) Ni(5)-O(4) bond length. Both Ni(5)-O(6) bond lengths are 2.05 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Ni(2), one Ni(4), and two equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OLi2Ni4 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Ni(2), one Ni(3), and two equivalent Ni(5) atoms to form a mixture of edge and corner-sharing OLi2Ni4 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Ni(2), one Ni(4), and two equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OLi2Ni4 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Ni(2), one Ni(3), and two equivalent Ni(5) atoms to form a mixture of edge and corner-sharing OLi2Ni4 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Ni(2), one Ni(4), and two equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OLi2Ni4 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Ni(2), one Ni(3), and two equivalent Ni(5) atoms to form a mixture of edge and corner-sharing OLi2Ni4 octahedra. The corner-sharing octahedral tilt angles range from 0-6°.