Li4WFe3O8 is Caswellsilverite-derived structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent W(1)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent W(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 9-10°. W(1) is bonded to six equivalent O(2) atoms to form WO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent W(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 9-10°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2) and three equivalent Fe(1) atoms to form OLi3Fe3 octahedra that share corners with six equivalent O(1)Li3Fe3 octahedra and edges with twelve equivalent O(2)Li3Fe2W octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one W(1), and two equivalent Fe(1) atoms to form OLi3Fe2W octahedra that share corners with six equivalent O(2)Li3Fe2W octahedra, edges with four equivalent O(1)Li3Fe3 octahedra, and edges with eight equivalent O(2)Li3Fe2W octahedra. The corner-sharing octahedra are not tilted.
Li4WFe3O8 is Caswellsilverite-derived structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent W(1)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Li(1)-O(2) bond lengths are 2.36 Å. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent W(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 9-10°. Both Li(2)-O(1) bond lengths are 2.29 Å. All Li(2)-O(2) bond lengths are 2.12 Å. W(1) is bonded to six equivalent O(2) atoms to form WO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. All W(1)-O(2) bond lengths are 1.97 Å. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent W(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 9-10°. Both Fe(1)-O(1) bond lengths are 2.05 Å. All Fe(1)-O(2) bond lengths are 2.22 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2) and three equivalent Fe(1) atoms to form OLi3Fe3 octahedra that share corners with six equivalent O(1)Li3Fe3 octahedra and edges with twelve equivalent O(2)Li3Fe2W octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one W(1), and two equivalent Fe(1) atoms to form OLi3Fe2W octahedra that share corners with six equivalent O(2)Li3Fe2W octahedra, edges with four equivalent O(1)Li3Fe3 octahedra, and edges with eight equivalent O(2)Li3Fe2W octahedra. The corner-sharing octahedra are not tilted.