Li3Fe2CoO6 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form LiO6 octahedra that share  a cornercorner with one Co(1)O6 octahedra, corners with five equivalent Fe(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 Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. In the second Li site, Li(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four 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 Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. Fe(1) is bonded to one O(1), two equivalent O(2), and three equivalent O(3) atoms to form FeO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with five equivalent Li(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 Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four 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 Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Fe(1), and two equivalent Co(1) atoms to form OLi3FeCo2 octahedra that share  a cornercorner with one O(2)Li3Fe2Co octahedra,  a cornercorner with one O(3)Li3Fe3 octahedra, corners with four equivalent O(1)Li3FeCo2 octahedra, edges with four equivalent O(2)Li3Fe2Co octahedra, edges with four equivalent O(3)Li3Fe3 octahedra, and edges with four equivalent O(1)Li3FeCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to three equivalent Li(1), two equivalent Fe(1), and one Co(1) atom to form OLi3Fe2Co octahedra that share  a cornercorner with one O(2)Li3Fe2Co octahedra,  a cornercorner with one O(1)Li3FeCo2 octahedra, corners with four equivalent O(3)Li3Fe3 octahedra, edges with four equivalent O(2)Li3Fe2Co octahedra, edges with four equivalent O(3)Li3Fe3 octahedra, and edges with four equivalent O(1)Li3FeCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), and three equivalent Fe(1) atoms to form OLi3Fe3 octahedra that share  a cornercorner with one O(3)Li3Fe3 octahedra,  a cornercorner with one O(1)Li3FeCo2 octahedra, corners with four equivalent O(2)Li3Fe2Co octahedra, edges with four equivalent O(2)Li3Fe2Co octahedra, edges with four equivalent O(3)Li3Fe3 octahedra, and edges with four equivalent O(1)Li3FeCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°.
Li3Fe2CoO6 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form LiO6 octahedra that share  a cornercorner with one Co(1)O6 octahedra, corners with five equivalent Fe(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 Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. The Li(1)-O(1) bond length is 2.06 Å. Both Li(1)-O(3) bond lengths are 2.16 Å. There are two shorter (2.12 Å) and one longer (2.29 Å) Li(1)-O(2) bond length. In the second Li site, Li(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four 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 Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. Both Li(2)-O(3) bond lengths are 2.12 Å. All Li(2)-O(1) bond lengths are 2.21 Å. Fe(1) is bonded to one O(1), two equivalent O(2), and three equivalent O(3) atoms to form FeO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with five equivalent Li(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 Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. The Fe(1)-O(1) bond length is 2.03 Å. Both Fe(1)-O(2) bond lengths are 2.03 Å. There are two shorter (2.04 Å) and one longer (2.07 Å) Fe(1)-O(3) bond length. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four 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 Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. Both Co(1)-O(2) bond lengths are 1.96 Å. All Co(1)-O(1) bond lengths are 1.97 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Fe(1), and two equivalent Co(1) atoms to form OLi3FeCo2 octahedra that share  a cornercorner with one O(2)Li3Fe2Co octahedra,  a cornercorner with one O(3)Li3Fe3 octahedra, corners with four equivalent O(1)Li3FeCo2 octahedra, edges with four equivalent O(2)Li3Fe2Co octahedra, edges with four equivalent O(3)Li3Fe3 octahedra, and edges with four equivalent O(1)Li3FeCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to three equivalent Li(1), two equivalent Fe(1), and one Co(1) atom to form OLi3Fe2Co octahedra that share  a cornercorner with one O(2)Li3Fe2Co octahedra,  a cornercorner with one O(1)Li3FeCo2 octahedra, corners with four equivalent O(3)Li3Fe3 octahedra, edges with four equivalent O(2)Li3Fe2Co octahedra, edges with four equivalent O(3)Li3Fe3 octahedra, and edges with four equivalent O(1)Li3FeCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), and three equivalent Fe(1) atoms to form OLi3Fe3 octahedra that share  a cornercorner with one O(3)Li3Fe3 octahedra,  a cornercorner with one O(1)Li3FeCo2 octahedra, corners with four equivalent O(2)Li3Fe2Co octahedra, edges with four equivalent O(2)Li3Fe2Co octahedra, edges with four equivalent O(3)Li3Fe3 octahedra, and edges with four equivalent O(1)Li3FeCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°.