LiNi2O3 is Caswellsilverite-like structured and crystallizes in the monoclinic Cc 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 corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. 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 corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. There are four inequivalent Ni sites. In the first Ni site, Ni(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 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(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and edges with three equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. 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 corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(3)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 6-9°. In the third Ni site, Ni(3) 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 corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(4)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 4-9°. In the fourth Ni site, Ni(4) 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 corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. There are six inequivalent O sites. In the first O site, O(5) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(2), one Ni(3), and one Ni(4) atom to form a mixture of corner and edge-sharing OLi2Ni4 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the second O site, O(6) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(2), one Ni(3), and one Ni(4) atom to form a mixture of corner and edge-sharing OLi2Ni4 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the third O site, O(1) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(2), one Ni(3), and one Ni(4) atom to form a mixture of corner and edge-sharing OLi2Ni4 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the fourth O site, O(2) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(2), one Ni(3), and one Ni(4) atom to form a mixture of corner and edge-sharing OLi2Ni4 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the fifth O site, O(3) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(2), one Ni(3), and one Ni(4) atom to form a mixture of corner and edge-sharing OLi2Ni4 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the sixth O site, O(4) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(2), one Ni(3), and one Ni(4) atom to form a mixture of corner and edge-sharing OLi2Ni4 octahedra. The corner-sharing octahedral tilt angles range from 2-7°.
LiNi2O3 is Caswellsilverite-like structured and crystallizes in the monoclinic Cc 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 corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. 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 2.06 Å. The Li(1)-O(4) bond length is 2.22 Å. The Li(1)-O(5) bond length is 2.18 Å. The Li(1)-O(6) bond length is 2.18 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 corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. The Li(2)-O(1) bond length is 2.27 Å. The Li(2)-O(2) bond length is 2.25 Å. The Li(2)-O(3) bond length is 2.13 Å. The Li(2)-O(4) bond length is 2.05 Å. The Li(2)-O(5) bond length is 2.09 Å. The Li(2)-O(6) bond length is 2.08 Å. There are four inequivalent Ni sites. In the first Ni site, Ni(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 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(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and edges with three equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. The Ni(1)-O(1) bond length is 1.91 Å. The Ni(1)-O(2) bond length is 1.93 Å. The Ni(1)-O(3) bond length is 2.16 Å. The Ni(1)-O(4) bond length is 2.16 Å. The Ni(1)-O(5) bond length is 1.93 Å. The Ni(1)-O(6) bond length is 1.91 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 corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(3)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 6-9°. The Ni(2)-O(1) bond length is 2.07 Å. The Ni(2)-O(2) bond length is 2.11 Å. The Ni(2)-O(3) bond length is 2.07 Å. The Ni(2)-O(4) bond length is 2.06 Å. The Ni(2)-O(5) bond length is 2.10 Å. The Ni(2)-O(6) bond length is 2.09 Å. In the third Ni site, Ni(3) 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 corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(4)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 4-9°. The Ni(3)-O(1) bond length is 2.04 Å. The Ni(3)-O(2) bond length is 2.10 Å. The Ni(3)-O(3) bond length is 2.05 Å. The Ni(3)-O(4) bond length is 2.05 Å. The Ni(3)-O(5) bond length is 2.15 Å. The Ni(3)-O(6) bond length is 2.07 Å. In the fourth Ni site, Ni(4) 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 corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. The Ni(4)-O(1) bond length is 2.11 Å. The Ni(4)-O(2) bond length is 2.01 Å. The Ni(4)-O(3) bond length is 1.98 Å. The Ni(4)-O(4) bond length is 1.95 Å. The Ni(4)-O(5) bond length is 2.00 Å. The Ni(4)-O(6) bond length is 2.10 Å. There are six inequivalent O sites. In the first O site, O(5) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(2), one Ni(3), and one Ni(4) atom to form a mixture of corner and edge-sharing OLi2Ni4 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the second O site, O(6) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(2), one Ni(3), and one Ni(4) atom to form a mixture of corner and edge-sharing OLi2Ni4 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the third O site, O(1) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(2), one Ni(3), and one Ni(4) atom to form a mixture of corner and edge-sharing OLi2Ni4 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the fourth O site, O(2) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(2), one Ni(3), and one Ni(4) atom to form a mixture of corner and edge-sharing OLi2Ni4 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the fifth O site, O(3) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(2), one Ni(3), and one Ni(4) atom to form a mixture of corner and edge-sharing OLi2Ni4 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the sixth O site, O(4) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(2), one Ni(3), and one Ni(4) atom to form a mixture of corner and edge-sharing OLi2Ni4 octahedra. The corner-sharing octahedral tilt angles range from 2-7°.