LiNiO2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 2-coordinate geometry to one Ni(1), one O(3), and one O(4) atom. In the second Li site, Li(2) is bonded in a 1-coordinate geometry to one Ni(1), one O(2), one O(4), one O(5), and two equivalent O(1) atoms. In the third Li site, Li(3) is bonded in a 2-coordinate geometry to two equivalent Ni(1), two equivalent O(1), and two equivalent O(5) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 12-coordinate geometry to one Li(1), one Li(2), one Li(3), one Ni(3), one O(1), one O(4), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. In the second Ni site, Ni(2) is bonded in a 2-coordinate geometry to two equivalent O(1) atoms. In the third Ni site, Ni(3) is bonded in a 2-coordinate geometry to one Ni(1), one O(2), one O(4), and two equivalent O(1) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 7-coordinate geometry to one Li(3), two equivalent Li(2), one Ni(1), one Ni(2), and two equivalent Ni(3) atoms. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Li(2), one Ni(3), and two equivalent Ni(1) atoms. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Li(1) and two equivalent Ni(1) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), one Ni(1), and one Ni(3) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Li(2), one Li(3), and two equivalent Ni(1) atoms.
LiNiO2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 2-coordinate geometry to one Ni(1), one O(3), and one O(4) atom. The Li(1)-Ni(1) bond length is 2.37 Å. The Li(1)-O(3) bond length is 2.00 Å. The Li(1)-O(4) bond length is 2.15 Å. In the second Li site, Li(2) is bonded in a 1-coordinate geometry to one Ni(1), one O(2), one O(4), one O(5), and two equivalent O(1) atoms. The Li(2)-Ni(1) bond length is 2.38 Å. The Li(2)-O(2) bond length is 2.23 Å. The Li(2)-O(4) bond length is 2.23 Å. The Li(2)-O(5) bond length is 1.89 Å. There is one shorter (2.46 Å) and one longer (2.54 Å) Li(2)-O(1) bond length. In the third Li site, Li(3) is bonded in a 2-coordinate geometry to two equivalent Ni(1), two equivalent O(1), and two equivalent O(5) atoms. Both Li(3)-Ni(1) bond lengths are 2.21 Å. Both Li(3)-O(1) bond lengths are 2.50 Å. Both Li(3)-O(5) bond lengths are 2.08 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 12-coordinate geometry to one Li(1), one Li(2), one Li(3), one Ni(3), one O(1), one O(4), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. The Ni(1)-Ni(3) bond length is 2.21 Å. The Ni(1)-O(1) bond length is 2.09 Å. The Ni(1)-O(4) bond length is 2.45 Å. There is one shorter (2.46 Å) and one longer (2.54 Å) Ni(1)-O(2) bond length. There is one shorter (1.95 Å) and one longer (2.42 Å) Ni(1)-O(3) bond length. There is one shorter (2.14 Å) and one longer (2.47 Å) Ni(1)-O(5) bond length. In the second Ni site, Ni(2) is bonded in a 2-coordinate geometry to two equivalent O(1) atoms. Both Ni(2)-O(1) bond lengths are 1.97 Å. In the third Ni site, Ni(3) is bonded in a 2-coordinate geometry to one Ni(1), one O(2), one O(4), and two equivalent O(1) atoms. The Ni(3)-O(2) bond length is 1.91 Å. The Ni(3)-O(4) bond length is 1.93 Å. There is one shorter (2.29 Å) and one longer (2.46 Å) Ni(3)-O(1) bond length. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 7-coordinate geometry to one Li(3), two equivalent Li(2), one Ni(1), one Ni(2), and two equivalent Ni(3) atoms. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Li(2), one Ni(3), and two equivalent Ni(1) atoms. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Li(1) and two equivalent Ni(1) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), one Ni(1), and one Ni(3) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Li(2), one Li(3), and two equivalent Ni(1) atoms.