Li2(NiO2)3 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 distorted LiO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with four equivalent Ni(2)O6 octahedra, corners with four equivalent Ni(3)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-53°. 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 distorted LiO6 octahedra that share  a cornercorner with one Ni(2)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, corners with four equivalent Ni(3)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and  a faceface with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-50°. There are three 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  a cornercorner with one Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, edges with three equivalent Ni(3)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-45°. 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 Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, edges with three equivalent Ni(3)O6 octahedra, and  a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-45°. 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 four equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)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 9-53°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(2), and one Ni(3) atom to form a mixture of distorted edge and corner-sharing OLi2Ni3 trigonal bipyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(2), and one Ni(3) atom to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(2), and one Ni(3) atom to form a mixture of distorted edge and corner-sharing OLi2Ni3 trigonal bipyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(2), and one Ni(3) atom to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(2), and one Ni(3) atom to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(2), and one Ni(3) atom to form a mixture of distorted edge and corner-sharing OLi2Ni3 trigonal bipyramids.
Li2(NiO2)3 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 distorted LiO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with four equivalent Ni(2)O6 octahedra, corners with four equivalent Ni(3)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-53°. The Li(1)-O(1) bond length is 2.22 Å. The Li(1)-O(2) bond length is 2.04 Å. The Li(1)-O(3) bond length is 2.24 Å. The Li(1)-O(4) bond length is 2.10 Å. The Li(1)-O(5) bond length is 2.15 Å. The Li(1)-O(6) bond length is 2.21 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 distorted LiO6 octahedra that share  a cornercorner with one Ni(2)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, corners with four equivalent Ni(3)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and  a faceface with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-50°. The Li(2)-O(1) bond length is 2.11 Å. The Li(2)-O(2) bond length is 2.10 Å. The Li(2)-O(3) bond length is 2.26 Å. The Li(2)-O(4) bond length is 2.14 Å. The Li(2)-O(5) bond length is 2.07 Å. The Li(2)-O(6) bond length is 2.10 Å. There are three 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  a cornercorner with one Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, edges with three equivalent Ni(3)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-45°. The Ni(1)-O(1) bond length is 2.02 Å. The Ni(1)-O(2) bond length is 1.98 Å. The Ni(1)-O(3) bond length is 1.89 Å. The Ni(1)-O(4) bond length is 1.85 Å. The Ni(1)-O(5) bond length is 2.02 Å. The Ni(1)-O(6) bond length is 1.96 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 Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, edges with three equivalent Ni(3)O6 octahedra, and  a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-45°. The Ni(2)-O(1) bond length is 1.86 Å. The Ni(2)-O(2) bond length is 1.85 Å. The Ni(2)-O(3) bond length is 1.93 Å. The Ni(2)-O(4) bond length is 1.90 Å. The Ni(2)-O(5) bond length is 1.90 Å. The Ni(2)-O(6) bond length is 1.86 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 four equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)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 9-53°. The Ni(3)-O(1) bond length is 1.97 Å. The Ni(3)-O(2) bond length is 2.01 Å. The Ni(3)-O(3) bond length is 1.90 Å. The Ni(3)-O(4) bond length is 2.07 Å. The Ni(3)-O(5) bond length is 1.87 Å. The Ni(3)-O(6) bond length is 2.03 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(1), one Ni(2), and one Ni(3) atom to form a mixture of distorted edge and corner-sharing OLi2Ni3 trigonal bipyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(2), and one Ni(3) atom to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(2), and one Ni(3) atom to form a mixture of distorted edge and corner-sharing OLi2Ni3 trigonal bipyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(2), and one Ni(3) atom to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(2), and one Ni(3) atom to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(2), and one Ni(3) atom to form a mixture of distorted edge and corner-sharing OLi2Ni3 trigonal bipyramids.