Li2FeCoO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two O(1,1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second Li site, Li(2) is bonded to two O(2,2) and four O(1,1) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. Fe(1) is bonded to two O(2,2) and four O(1,1) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, edges with four equivalent Li(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 0-11°. Co(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Fe(1), and one Co(1) atom to form OLi3Fe2Co octahedra that share corners with six equivalent O(1)Li3Fe2Co octahedra; edges with four equivalent O(1)Li3Fe2Co octahedra; and edges with eight O(2,2,2)Li3FeCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Fe(1), and two equivalent Co(1) atoms to form OLi3FeCo2 octahedra that share corners with six O(2,2)Li3FeCo2 octahedra; edges with four equivalent O(2)Li3FeCo2 octahedra; and edges with eight O(1,1)Li3Fe2Co octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the third O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Fe(1), and two equivalent Co(1) atoms to form OLi3FeCo2 octahedra that share corners with six O(2,2)Li3FeCo2 octahedra; edges with four equivalent O(2)Li3FeCo2 octahedra; and edges with eight O(1,1)Li3Fe2Co octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourth O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Fe(1), and one Co(1) atom to form OLi3Fe2Co octahedra that share corners with six O(1,1)Li3Fe2Co octahedra; edges with four equivalent O(1)Li3Fe2Co octahedra; and edges with eight O(2,2,2)Li3FeCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the fifth O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Fe(1), and two equivalent Co(1) atoms to form OLi3FeCo2 octahedra that share corners with six O(2,2)Li3FeCo2 octahedra; edges with four equivalent O(2)Li3FeCo2 octahedra; and edges with eight O(1,1)Li3Fe2Co octahedra. The corner-sharing octahedral tilt angles range from 0-7°.
Li2FeCoO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two O(1,1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. Both Li(1)-O(1,1) bond lengths are 2.36 Å. All Li(1)-O(2) bond lengths are 2.04 Å. In the second Li site, Li(2) is bonded to two O(2,2) and four O(1,1) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. Both Li(2)-O(2,2) bond lengths are 2.29 Å. All Li(2)-O(1,1) bond lengths are 2.05 Å. Fe(1) is bonded to two O(2,2) and four O(1,1) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, edges with four equivalent Li(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 0-11°. Both Fe(1)-O(2,2) bond lengths are 2.02 Å. All Fe(1)-O(1,1) bond lengths are 2.05 Å. Co(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. Both Co(1)-O(1) bond lengths are 1.95 Å. All Co(1)-O(2) bond lengths are 2.04 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Fe(1), and one Co(1) atom to form OLi3Fe2Co octahedra that share corners with six equivalent O(1)Li3Fe2Co octahedra; edges with four equivalent O(1)Li3Fe2Co octahedra; and edges with eight O(2,2,2)Li3FeCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Fe(1), and two equivalent Co(1) atoms to form OLi3FeCo2 octahedra that share corners with six O(2,2)Li3FeCo2 octahedra; edges with four equivalent O(2)Li3FeCo2 octahedra; and edges with eight O(1,1)Li3Fe2Co octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the third O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Fe(1), and two equivalent Co(1) atoms to form OLi3FeCo2 octahedra that share corners with six O(2,2)Li3FeCo2 octahedra; edges with four equivalent O(2)Li3FeCo2 octahedra; and edges with eight O(1,1)Li3Fe2Co octahedra. The corner-sharing octahedral tilt angles range from 0-7°. Both O(2)-Li(1) bond lengths are 2.04 Å. The O(2)-Fe(1) bond length is 2.02 Å. Both O(2)-Co(1) bond lengths are 2.04 Å. In the fourth O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Fe(1), and one Co(1) atom to form OLi3Fe2Co octahedra that share corners with six O(1,1)Li3Fe2Co octahedra; edges with four equivalent O(1)Li3Fe2Co octahedra; and edges with eight O(2,2,2)Li3FeCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. The O(1)-Co(1) bond length is 1.95 Å. In the fifth O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Fe(1), and two equivalent Co(1) atoms to form OLi3FeCo2 octahedra that share corners with six O(2,2)Li3FeCo2 octahedra; edges with four equivalent O(2)Li3FeCo2 octahedra; and edges with eight O(1,1)Li3Fe2Co octahedra. The corner-sharing octahedral tilt angles range from 0-7°. The O(2)-Li(2) bond length is 2.29 Å. Both O(2)-Li(1) bond lengths are 2.04 Å. Both O(2)-Co(1) bond lengths are 2.04 Å.