Li6WFe5O12 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. In the second Li site, Li(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted LiO6 octahedra that share  a cornercorner with one W(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with six equivalent Fe(3)O6 octahedra,  an edgeedge with one W(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and  a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-52°. W(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form WO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent W(1)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Fe site, Fe(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form FeO6 octahedra that share edges with six equivalent Fe(3)O6 octahedra and faces with two equivalent Li(2)O6 octahedra. In the third Fe site, Fe(3) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one W(1), and two equivalent Fe(1) atoms to form a mixture of edge and corner-sharing OLi3Fe2W octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(2), two equivalent Li(1), one Fe(2), and two equivalent Fe(3) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(2), two equivalent Li(1), one Fe(2), and two equivalent Fe(3) atoms. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(1), one W(1), and two equivalent Fe(1) atoms to form a mixture of edge and corner-sharing OLi3Fe2W octahedra. The corner-sharing octahedral tilt angles range from 0-4°.
Li6WFe5O12 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. The Li(1)-O(3) bond length is 2.50 Å. The Li(1)-O(4) bond length is 2.16 Å. There is one shorter (2.13 Å) and one longer (2.19 Å) Li(1)-O(1) bond length. There is one shorter (2.04 Å) and one longer (2.34 Å) Li(1)-O(2) bond length. In the second Li site, Li(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted LiO6 octahedra that share  a cornercorner with one W(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with six equivalent Fe(3)O6 octahedra,  an edgeedge with one W(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and  a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-52°. The Li(2)-O(3) bond length is 2.07 Å. The Li(2)-O(4) bond length is 2.33 Å. Both Li(2)-O(1) bond lengths are 2.12 Å. Both Li(2)-O(2) bond lengths are 2.37 Å. W(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form WO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 2°. Both W(1)-O(4) bond lengths are 1.97 Å. All W(1)-O(1) bond lengths are 2.05 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent W(1)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. Both Fe(1)-O(4) bond lengths are 2.20 Å. There are two shorter (2.13 Å) and two longer (2.14 Å) Fe(1)-O(1) bond lengths. In the second Fe site, Fe(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form FeO6 octahedra that share edges with six equivalent Fe(3)O6 octahedra and faces with two equivalent Li(2)O6 octahedra. Both Fe(2)-O(3) bond lengths are 2.05 Å. All Fe(2)-O(2) bond lengths are 2.09 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. Both Fe(3)-O(3) bond lengths are 2.04 Å. There are two shorter (2.07 Å) and two longer (2.09 Å) Fe(3)-O(2) bond lengths. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one W(1), and two equivalent Fe(1) atoms to form a mixture of edge and corner-sharing OLi3Fe2W octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(2), two equivalent Li(1), one Fe(2), and two equivalent Fe(3) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(2), two equivalent Li(1), one Fe(2), and two equivalent Fe(3) atoms. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(1), one W(1), and two equivalent Fe(1) atoms to form a mixture of edge and corner-sharing OLi3Fe2W octahedra. The corner-sharing octahedral tilt angles range from 0-4°.