Li4Fe(WO4)3 crystallizes in the monoclinic C2 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(12), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO6 octahedra that share  a cornercorner with one W(2)O6 octahedra,  a cornercorner with one W(3)O6 octahedra, corners with two equivalent W(1)O6 octahedra, corners with two equivalent W(4)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent W(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-57°. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to two equivalent O(11) and two equivalent O(5) atoms. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to two equivalent O(12) and two equivalent O(6) atoms. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(7), and one O(8) atom. In the fifth Li site, Li(5) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(7), and two equivalent O(9) atoms. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to two equivalent O(10), two equivalent O(2), and two equivalent O(8) atoms. There are five inequivalent W sites. In the first W site, W(1) is bonded to two equivalent O(11), two equivalent O(3), and two equivalent O(7) atoms to form WO6 octahedra that share corners with two equivalent W(5)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, and edges with two equivalent W(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-54°. In the second W site, W(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(7) atoms to form distorted WO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and edges with two equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-57°. In the third W site, W(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms to form distorted WO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and edges with two equivalent W(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. In the fourth W site, W(4) is bonded to two equivalent O(12), two equivalent O(4), and two equivalent O(8) atoms to form WO6 octahedra that share corners with two equivalent W(5)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, and edges with two equivalent W(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-54°. In the fifth W site, W(5) is bonded to one O(10), one O(11), one O(12), one O(5), one O(6), and one O(9) atom to form WO6 octahedra that share  a cornercorner with one W(1)O6 octahedra,  a cornercorner with one W(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 43°. Fe(1) is bonded to one O(1), one O(10), one O(2), one O(5), one O(6), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one W(2)O6 octahedra,  a cornercorner with one W(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, and edges with two equivalent W(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-48°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(4), one Li(5), one W(2), and one Fe(1) atom to form distorted corner-sharing OLi2FeW trigonal pyramids. In the second O site, O(2) is bonded to one Li(4), one Li(6), one W(3), and one Fe(1) atom to form distorted corner-sharing OLi2FeW trigonal pyramids. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one W(1), and one W(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one W(3), and one W(4) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one W(5), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one W(5), and one Fe(1) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(4), one Li(5), one W(1), and one W(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(4), one Li(6), one W(3), and one W(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(5), one W(5), and one Fe(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(6), one W(5), and one Fe(1) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one W(1), and one W(5) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one W(4), and one W(5) atom.
Li4Fe(WO4)3 crystallizes in the monoclinic C2 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(12), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO6 octahedra that share  a cornercorner with one W(2)O6 octahedra,  a cornercorner with one W(3)O6 octahedra, corners with two equivalent W(1)O6 octahedra, corners with two equivalent W(4)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent W(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-57°. The Li(1)-O(11) bond length is 2.24 Å. The Li(1)-O(12) bond length is 2.25 Å. The Li(1)-O(3) bond length is 2.14 Å. The Li(1)-O(4) bond length is 2.15 Å. The Li(1)-O(5) bond length is 2.16 Å. The Li(1)-O(6) bond length is 2.16 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to two equivalent O(11) and two equivalent O(5) atoms. Both Li(2)-O(11) bond lengths are 2.34 Å. Both Li(2)-O(5) bond lengths are 1.90 Å. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to two equivalent O(12) and two equivalent O(6) atoms. Both Li(3)-O(12) bond lengths are 2.35 Å. Both Li(3)-O(6) bond lengths are 1.90 Å. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(7), and one O(8) atom. The Li(4)-O(1) bond length is 2.27 Å. The Li(4)-O(2) bond length is 2.29 Å. The Li(4)-O(7) bond length is 1.97 Å. The Li(4)-O(8) bond length is 1.97 Å. In the fifth Li site, Li(5) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(7), and two equivalent O(9) atoms. Both Li(5)-O(1) bond lengths are 2.23 Å. Both Li(5)-O(7) bond lengths are 2.54 Å. Both Li(5)-O(9) bond lengths are 1.92 Å. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to two equivalent O(10), two equivalent O(2), and two equivalent O(8) atoms. Both Li(6)-O(10) bond lengths are 1.92 Å. Both Li(6)-O(2) bond lengths are 2.24 Å. Both Li(6)-O(8) bond lengths are 2.53 Å. There are five inequivalent W sites. In the first W site, W(1) is bonded to two equivalent O(11), two equivalent O(3), and two equivalent O(7) atoms to form WO6 octahedra that share corners with two equivalent W(5)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, and edges with two equivalent W(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-54°. Both W(1)-O(11) bond lengths are 1.87 Å. Both W(1)-O(3) bond lengths are 1.93 Å. Both W(1)-O(7) bond lengths are 2.11 Å. In the second W site, W(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(7) atoms to form distorted WO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and edges with two equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-57°. Both W(2)-O(1) bond lengths are 1.85 Å. Both W(2)-O(3) bond lengths are 2.11 Å. Both W(2)-O(7) bond lengths are 1.96 Å. In the third W site, W(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms to form distorted WO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and edges with two equivalent W(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. Both W(3)-O(2) bond lengths are 1.85 Å. Both W(3)-O(4) bond lengths are 2.11 Å. Both W(3)-O(8) bond lengths are 1.96 Å. In the fourth W site, W(4) is bonded to two equivalent O(12), two equivalent O(4), and two equivalent O(8) atoms to form WO6 octahedra that share corners with two equivalent W(5)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, and edges with two equivalent W(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-54°. Both W(4)-O(12) bond lengths are 1.87 Å. Both W(4)-O(4) bond lengths are 1.94 Å. Both W(4)-O(8) bond lengths are 2.11 Å. In the fifth W site, W(5) is bonded to one O(10), one O(11), one O(12), one O(5), one O(6), and one O(9) atom to form WO6 octahedra that share  a cornercorner with one W(1)O6 octahedra,  a cornercorner with one W(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 43°. The W(5)-O(10) bond length is 1.86 Å. The W(5)-O(11) bond length is 2.21 Å. The W(5)-O(12) bond length is 2.21 Å. The W(5)-O(5) bond length is 1.88 Å. The W(5)-O(6) bond length is 1.88 Å. The W(5)-O(9) bond length is 1.86 Å. Fe(1) is bonded to one O(1), one O(10), one O(2), one O(5), one O(6), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one W(2)O6 octahedra,  a cornercorner with one W(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, and edges with two equivalent W(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-48°. The Fe(1)-O(1) bond length is 2.15 Å. The Fe(1)-O(10) bond length is 2.10 Å. The Fe(1)-O(2) bond length is 2.13 Å. The Fe(1)-O(5) bond length is 2.24 Å. The Fe(1)-O(6) bond length is 2.24 Å. The Fe(1)-O(9) bond length is 2.09 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(4), one Li(5), one W(2), and one Fe(1) atom to form distorted corner-sharing OLi2FeW trigonal pyramids. In the second O site, O(2) is bonded to one Li(4), one Li(6), one W(3), and one Fe(1) atom to form distorted corner-sharing OLi2FeW trigonal pyramids. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one W(1), and one W(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one W(3), and one W(4) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one W(5), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one W(5), and one Fe(1) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(4), one Li(5), one W(1), and one W(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(4), one Li(6), one W(3), and one W(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(5), one W(5), and one Fe(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(6), one W(5), and one Fe(1) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one W(1), and one W(5) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one W(4), and one W(5) atom.