Li2CoNiO4 is Caswellsilverite-derived 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 two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Co(1), and one Ni(1) atom to form OLi3Co2Ni octahedra that share corners with six equivalent O(1)Li3Co2Ni octahedra, edges with four equivalent O(1)Li3Co2Ni octahedra, and edges with eight equivalent O(2)Li3CoNi2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Co(1), and two equivalent Ni(1) atoms to form OLi3CoNi2 octahedra that share corners with six equivalent O(2)Li3CoNi2 octahedra, edges with four equivalent O(2)Li3CoNi2 octahedra, and edges with eight equivalent O(1)Li3Co2Ni octahedra. The corner-sharing octahedra are not tilted.
Li2CoNiO4 is Caswellsilverite-derived 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 two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. Both Li(1)-O(1) bond lengths are 2.06 Å. There are two shorter (2.09 Å) and two longer (2.19 Å) Li(1)-O(2) bond lengths. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. Both Li(2)-O(2) bond lengths are 2.28 Å. There are two shorter (2.07 Å) and two longer (2.20 Å) Li(2)-O(1) bond lengths. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. Both Co(1)-O(2) bond lengths are 1.83 Å. There are two shorter (1.93 Å) and two longer (2.16 Å) Co(1)-O(1) bond lengths. Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. Both Ni(1)-O(1) bond lengths are 2.07 Å. There are two shorter (2.06 Å) and two longer (2.07 Å) Ni(1)-O(2) bond lengths. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Co(1), and one Ni(1) atom to form OLi3Co2Ni octahedra that share corners with six equivalent O(1)Li3Co2Ni octahedra, edges with four equivalent O(1)Li3Co2Ni octahedra, and edges with eight equivalent O(2)Li3CoNi2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Co(1), and two equivalent Ni(1) atoms to form OLi3CoNi2 octahedra that share corners with six equivalent O(2)Li3CoNi2 octahedra, edges with four equivalent O(2)Li3CoNi2 octahedra, and edges with eight equivalent O(1)Li3Co2Ni octahedra. The corner-sharing octahedra are not tilted.