Li4Fe(WO4)3 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(4), one O(7), one O(8), and one O(9) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(2), one O(3), one O(5), and one O(6) atom. In the third Li site, Li(3) is bonded in a trigonal planar geometry to one O(5), one O(6), and one O(9) atom. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(12), one O(3), one O(4), and one O(7) atom. There are three inequivalent W sites. In the first W site, W(1) is bonded to one O(10), one O(11), one O(2), one O(3), one O(5), and one O(8) atom to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles range from 36-40°. In the second W site, W(2) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom to form WO6 octahedra that share corners with two equivalent W(1)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-37°. In the third W site, W(3) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form WO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-40°. Fe(1) is bonded to one O(1), one O(12), one O(4), one O(6), one O(7), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent W(3)O6 octahedra and corners with four equivalent W(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-37°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(4), one W(2), and one Fe(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(2), one W(1), and one W(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), one W(1), and one W(3) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(4), one W(2), and one Fe(1) atom. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one W(1), and one W(3) atom to form a mixture of distorted edge and corner-sharing OLi2W2 trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one W(3), and one Fe(1) atom to form distorted OLi2FeW tetrahedra that share  a cornercorner with one O(5)Li2W2 trigonal pyramid, corners with two equivalent O(9)Li2FeW trigonal pyramids, and  an edgeedge with one O(5)Li2W2 trigonal pyramid. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(4), one W(3), and one Fe(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one W(1), and one W(3) atom. In the ninth O site, O(9) is bonded to one Li(1), one Li(3), one W(2), and one Fe(1) atom to form OLi2FeW trigonal pyramids that share corners with two equivalent O(6)Li2FeW tetrahedra and  a cornercorner with one O(5)Li2W2 trigonal pyramid. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(2), one W(1), and one W(3) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(1), one Li(4), one W(1), and one W(2) atom. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(4), one W(2), and one Fe(1) atom.
Li4Fe(WO4)3 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(4), one O(7), one O(8), and one O(9) atom. The Li(1)-O(1) bond length is 2.37 Å. The Li(1)-O(11) bond length is 2.51 Å. The Li(1)-O(4) bond length is 1.99 Å. The Li(1)-O(7) bond length is 2.06 Å. The Li(1)-O(8) bond length is 2.12 Å. The Li(1)-O(9) bond length is 2.24 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(2), one O(3), one O(5), and one O(6) atom. The Li(2)-O(10) bond length is 2.10 Å. The Li(2)-O(12) bond length is 1.99 Å. The Li(2)-O(2) bond length is 2.05 Å. The Li(2)-O(3) bond length is 2.45 Å. The Li(2)-O(5) bond length is 2.40 Å. The Li(2)-O(6) bond length is 2.28 Å. In the third Li site, Li(3) is bonded in a trigonal planar geometry to one O(5), one O(6), and one O(9) atom. The Li(3)-O(5) bond length is 2.00 Å. The Li(3)-O(6) bond length is 1.97 Å. The Li(3)-O(9) bond length is 1.97 Å. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(12), one O(3), one O(4), and one O(7) atom. The Li(4)-O(1) bond length is 2.03 Å. The Li(4)-O(11) bond length is 2.10 Å. The Li(4)-O(12) bond length is 2.25 Å. The Li(4)-O(3) bond length is 2.10 Å. The Li(4)-O(4) bond length is 2.20 Å. The Li(4)-O(7) bond length is 2.32 Å. There are three inequivalent W sites. In the first W site, W(1) is bonded to one O(10), one O(11), one O(2), one O(3), one O(5), and one O(8) atom to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles range from 36-40°. The W(1)-O(10) bond length is 2.04 Å. The W(1)-O(11) bond length is 1.92 Å. The W(1)-O(2) bond length is 2.00 Å. The W(1)-O(3) bond length is 2.01 Å. The W(1)-O(5) bond length is 2.02 Å. The W(1)-O(8) bond length is 2.04 Å. In the second W site, W(2) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom to form WO6 octahedra that share corners with two equivalent W(1)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-37°. The W(2)-O(1) bond length is 1.94 Å. The W(2)-O(11) bond length is 2.05 Å. The W(2)-O(12) bond length is 1.92 Å. The W(2)-O(2) bond length is 1.95 Å. The W(2)-O(4) bond length is 1.91 Å. The W(2)-O(9) bond length is 1.94 Å. In the third W site, W(3) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form WO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-40°. The W(3)-O(10) bond length is 1.94 Å. The W(3)-O(3) bond length is 2.00 Å. The W(3)-O(5) bond length is 2.00 Å. The W(3)-O(6) bond length is 1.95 Å. The W(3)-O(7) bond length is 1.90 Å. The W(3)-O(8) bond length is 1.94 Å. Fe(1) is bonded to one O(1), one O(12), one O(4), one O(6), one O(7), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent W(3)O6 octahedra and corners with four equivalent W(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-37°. The Fe(1)-O(1) bond length is 1.99 Å. The Fe(1)-O(12) bond length is 2.08 Å. The Fe(1)-O(4) bond length is 2.07 Å. The Fe(1)-O(6) bond length is 2.01 Å. The Fe(1)-O(7) bond length is 2.07 Å. The Fe(1)-O(9) bond length is 1.98 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(4), one W(2), and one Fe(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(2), one W(1), and one W(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), one W(1), and one W(3) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(4), one W(2), and one Fe(1) atom. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one W(1), and one W(3) atom to form a mixture of distorted edge and corner-sharing OLi2W2 trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one W(3), and one Fe(1) atom to form distorted OLi2FeW tetrahedra that share  a cornercorner with one O(5)Li2W2 trigonal pyramid, corners with two equivalent O(9)Li2FeW trigonal pyramids, and  an edgeedge with one O(5)Li2W2 trigonal pyramid. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(4), one W(3), and one Fe(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one W(1), and one W(3) atom. In the ninth O site, O(9) is bonded to one Li(1), one Li(3), one W(2), and one Fe(1) atom to form OLi2FeW trigonal pyramids that share corners with two equivalent O(6)Li2FeW tetrahedra and  a cornercorner with one O(5)Li2W2 trigonal pyramid. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(2), one W(1), and one W(3) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(1), one Li(4), one W(1), and one W(2) atom. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(4), one W(2), and one Fe(1) atom.