Li4Co3Ni(PO4)4 is Spinel-derived structured and crystallizes in the monoclinic Pm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(3)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra,  an edgeedge with one P(2)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-67°. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(3) atom to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-67°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(12), one O(4), two equivalent O(2), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, corners with four equivalent Co(3)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-67°. In the second Co site, Co(2) is bonded to one O(3), one O(7), two equivalent O(11), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-67°. In the third Co site, Co(3) is bonded to one O(10), one O(6), two equivalent O(2), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Co(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-66°. Ni(1) is bonded to one O(1), one O(9), two equivalent O(11), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, corners with four equivalent Co(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-66°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), and two equivalent O(2) atoms to form PO4 tetrahedra that share  a cornercorner with one Co(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra, and edges with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-57°. In the second P site, P(2) is bonded to one O(6), one O(9), and two equivalent O(5) atoms to form PO4 tetrahedra that share  a cornercorner with one Co(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-57°. In the third P site, P(3) is bonded to one O(4), one O(7), and two equivalent O(8) atoms to form PO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Co(3)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-57°. In the fourth P site, P(4) is bonded to one O(12), one O(3), and two equivalent O(11) atoms to form PO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, and edges with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-57°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(2), one Ni(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Co(1), one Co(3), and one P(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(2), one Co(2), and one P(4) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Co(1), and one P(3) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(2), one Ni(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Co(3), and one P(2) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Co(2), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Co(1), one Co(3), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Ni(1), and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(2), one Co(3), and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Co(2), one Ni(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to two equivalent Li(2), one Co(1), and one P(4) atom.
Li4Co3Ni(PO4)4 is Spinel-derived structured and crystallizes in the monoclinic Pm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(3)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra,  an edgeedge with one P(2)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-67°. The Li(1)-O(4) bond length is 2.19 Å. The Li(1)-O(5) bond length is 2.15 Å. The Li(1)-O(6) bond length is 2.11 Å. The Li(1)-O(7) bond length is 2.10 Å. The Li(1)-O(8) bond length is 2.15 Å. The Li(1)-O(9) bond length is 2.20 Å. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(3) atom to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-67°. The Li(2)-O(1) bond length is 2.11 Å. The Li(2)-O(10) bond length is 2.19 Å. The Li(2)-O(11) bond length is 2.14 Å. The Li(2)-O(12) bond length is 2.10 Å. The Li(2)-O(2) bond length is 2.16 Å. The Li(2)-O(3) bond length is 2.18 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(12), one O(4), two equivalent O(2), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, corners with four equivalent Co(3)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-67°. The Co(1)-O(12) bond length is 2.10 Å. The Co(1)-O(4) bond length is 2.15 Å. Both Co(1)-O(2) bond lengths are 2.08 Å. Both Co(1)-O(8) bond lengths are 2.21 Å. In the second Co site, Co(2) is bonded to one O(3), one O(7), two equivalent O(11), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-67°. The Co(2)-O(3) bond length is 2.16 Å. The Co(2)-O(7) bond length is 2.08 Å. Both Co(2)-O(11) bond lengths are 2.20 Å. Both Co(2)-O(5) bond lengths are 2.09 Å. In the third Co site, Co(3) is bonded to one O(10), one O(6), two equivalent O(2), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Co(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-66°. The Co(3)-O(10) bond length is 2.17 Å. The Co(3)-O(6) bond length is 2.09 Å. Both Co(3)-O(2) bond lengths are 2.21 Å. Both Co(3)-O(8) bond lengths are 2.08 Å. Ni(1) is bonded to one O(1), one O(9), two equivalent O(11), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, corners with four equivalent Co(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-66°. The Ni(1)-O(1) bond length is 2.07 Å. The Ni(1)-O(9) bond length is 2.14 Å. Both Ni(1)-O(11) bond lengths are 2.09 Å. Both Ni(1)-O(5) bond lengths are 2.17 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), and two equivalent O(2) atoms to form PO4 tetrahedra that share  a cornercorner with one Co(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra, and edges with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-57°. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(10) bond length is 1.53 Å. Both P(1)-O(2) bond lengths are 1.58 Å. In the second P site, P(2) is bonded to one O(6), one O(9), and two equivalent O(5) atoms to form PO4 tetrahedra that share  a cornercorner with one Co(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-57°. The P(2)-O(6) bond length is 1.56 Å. The P(2)-O(9) bond length is 1.54 Å. Both P(2)-O(5) bond lengths are 1.58 Å. In the third P site, P(3) is bonded to one O(4), one O(7), and two equivalent O(8) atoms to form PO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Co(3)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-57°. The P(3)-O(4) bond length is 1.54 Å. The P(3)-O(7) bond length is 1.55 Å. Both P(3)-O(8) bond lengths are 1.58 Å. In the fourth P site, P(4) is bonded to one O(12), one O(3), and two equivalent O(11) atoms to form PO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, and edges with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-57°. The P(4)-O(12) bond length is 1.56 Å. The P(4)-O(3) bond length is 1.53 Å. Both P(4)-O(11) bond lengths are 1.58 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(2), one Ni(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Co(1), one Co(3), and one P(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(2), one Co(2), and one P(4) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Co(1), and one P(3) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(2), one Ni(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Co(3), and one P(2) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Co(2), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Co(1), one Co(3), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Ni(1), and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(2), one Co(3), and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Co(2), one Ni(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to two equivalent Li(2), one Co(1), and one P(4) atom.