LiNi4O5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. Li(1) is bonded to two equivalent O(2) and four O(1,1) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, and edges with twelve equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Ni(1) is bonded to one O(2) and five equivalent O(1) atoms to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with five equivalent Ni(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with nine equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and five equivalent Ni(1) atoms to form OLiNi5 octahedra that share  a cornercorner with one O(2)Li2Ni4 octahedra; corners with five O(1,1)LiNi5 octahedra; edges with three equivalent O(2)Li2Ni4 octahedra; and edges with nine O(1,1)LiNi5 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second O site, O(2) is bonded to two equivalent Li(1) and four equivalent Ni(1) atoms to form OLi2Ni4 octahedra that share corners with two equivalent O(2)Li2Ni4 octahedra; corners with four equivalent O(1)LiNi5 octahedra; and edges with twelve O(1,1)LiNi5 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(1) is bonded to one Li(1) and five equivalent Ni(1) atoms to form OLiNi5 octahedra that share  a cornercorner with one O(2)Li2Ni4 octahedra; corners with five O(1,1)LiNi5 octahedra; edges with three equivalent O(2)Li2Ni4 octahedra; and edges with nine equivalent O(1)LiNi5 octahedra. The corner-sharing octahedral tilt angles range from 0-5°.
LiNi4O5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. Li(1) is bonded to two equivalent O(2) and four O(1,1) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, and edges with twelve equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Both Li(1)-O(2) bond lengths are 2.08 Å. All Li(1)-O(1,1) bond lengths are 2.15 Å. Ni(1) is bonded to one O(2) and five equivalent O(1) atoms to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with five equivalent Ni(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with nine equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. The Ni(1)-O(2) bond length is 2.06 Å. There are a spread of Ni(1)-O(1) bond distances ranging from 2.03-2.10 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and five equivalent Ni(1) atoms to form OLiNi5 octahedra that share  a cornercorner with one O(2)Li2Ni4 octahedra; corners with five O(1,1)LiNi5 octahedra; edges with three equivalent O(2)Li2Ni4 octahedra; and edges with nine O(1,1)LiNi5 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second O site, O(2) is bonded to two equivalent Li(1) and four equivalent Ni(1) atoms to form OLi2Ni4 octahedra that share corners with two equivalent O(2)Li2Ni4 octahedra; corners with four equivalent O(1)LiNi5 octahedra; and edges with twelve O(1,1)LiNi5 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(1) is bonded to one Li(1) and five equivalent Ni(1) atoms to form OLiNi5 octahedra that share  a cornercorner with one O(2)Li2Ni4 octahedra; corners with five O(1,1)LiNi5 octahedra; edges with three equivalent O(2)Li2Ni4 octahedra; and edges with nine equivalent O(1)LiNi5 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are a spread of O(1)-Ni(1) bond distances ranging from 2.03-2.10 Å.