LiNbCoO4 is Spinel-derived structured and crystallizes in the tetragonal P4_322 space group. Li(1) 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)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Nb(1)O6 octahedra. Nb(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NbO6 octahedra that share corners with six equivalent Co(1)O4 tetrahedra, edges with two equivalent Nb(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. Co(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form CoO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra and corners with six equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-62°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Nb(1), and one Co(1) atom to form distorted OLi2NbCo trigonal pyramids that share corners with six equivalent O(1)Li2NbCo trigonal pyramids, corners with six equivalent O(2)LiNb2Co trigonal pyramids,  an edgeedge with one O(1)Li2NbCo trigonal pyramid, and edges with two equivalent O(2)LiNb2Co trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), two equivalent Nb(1), and one Co(1) atom to form distorted OLiNb2Co trigonal pyramids that share corners with six equivalent O(1)Li2NbCo trigonal pyramids, corners with six equivalent O(2)LiNb2Co trigonal pyramids,  an edgeedge with one O(2)LiNb2Co trigonal pyramid, and edges with two equivalent O(1)Li2NbCo trigonal pyramids.
LiNbCoO4 is Spinel-derived structured and crystallizes in the tetragonal P4_322 space group. Li(1) 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)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Nb(1)O6 octahedra. Both Li(1)-O(2) bond lengths are 2.30 Å. There are two shorter (2.06 Å) and two longer (2.18 Å) Li(1)-O(1) bond lengths. Nb(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NbO6 octahedra that share corners with six equivalent Co(1)O4 tetrahedra, edges with two equivalent Nb(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. Both Nb(1)-O(1) bond lengths are 1.90 Å. There are two shorter (2.02 Å) and two longer (2.20 Å) Nb(1)-O(2) bond lengths. Co(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form CoO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra and corners with six equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-62°. Both Co(1)-O(1) bond lengths are 1.98 Å. Both Co(1)-O(2) bond lengths are 2.00 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Nb(1), and one Co(1) atom to form distorted OLi2NbCo trigonal pyramids that share corners with six equivalent O(1)Li2NbCo trigonal pyramids, corners with six equivalent O(2)LiNb2Co trigonal pyramids,  an edgeedge with one O(1)Li2NbCo trigonal pyramid, and edges with two equivalent O(2)LiNb2Co trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), two equivalent Nb(1), and one Co(1) atom to form distorted OLiNb2Co trigonal pyramids that share corners with six equivalent O(1)Li2NbCo trigonal pyramids, corners with six equivalent O(2)LiNb2Co trigonal pyramids,  an edgeedge with one O(2)LiNb2Co trigonal pyramid, and edges with two equivalent O(1)Li2NbCo trigonal pyramids.