Li4WFeTe2O12 is pyrite-derived structured and 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 distorted trigonal planar geometry to one O(5), one O(6), and one O(9) atom. In the fourth Li site, Li(4) is bonded to one O(1), one O(11), one O(12), one O(3), one O(4), and one O(7) atom to form distorted LiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent W(1)O6 octahedra,  an edgeedge with one Te(2)O6 octahedra, edges with two equivalent Te(1)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-65°. 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 WO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Te(1)O6 octahedra, and corners with four equivalent Te(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-58°. 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  a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Te(2)O6 octahedra, corners with four equivalent Te(1)O6 octahedra, and  a faceface with one Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-65°. There are two inequivalent Te sites. In the first Te site, Te(1) 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 TeO6 octahedra that share corners with two equivalent W(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, and edges with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-40°. In the second Te site, Te(2) 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 TeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent W(1)O6 octahedra, and  an edgeedge with one Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-44°. 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 Fe(1), and one Te(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 Te(1) 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 Te(2) 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 Fe(1), and one Te(1) atom. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one W(1), and one Te(2) atom to form a mixture of distorted corner and edge-sharing OLi2TeW trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Fe(1), and one Te(2) atom to form OLi2FeTe tetrahedra that share corners with two equivalent O(9)Li2FeTe tetrahedra,  a cornercorner with one O(5)Li2TeW trigonal pyramid, and  an edgeedge with one O(5)Li2TeW 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 Fe(1), and one Te(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(1), one W(1), and one Te(2) atom. In the ninth O site, O(9) is bonded to one Li(1), one Li(3), one Fe(1), and one Te(1) atom to form distorted OLi2FeTe tetrahedra that share corners with two equivalent O(6)Li2FeTe tetrahedra and  a cornercorner with one O(5)Li2TeW 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 Te(2) 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 Te(1) 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 Fe(1), and one Te(1) atom.
Li4WFeTe2O12 is pyrite-derived structured and 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 2.34 Å. The Li(1)-O(11) bond length is 2.52 Å. The Li(1)-O(4) bond length is 1.97 Å. The Li(1)-O(7) bond length is 2.04 Å. The Li(1)-O(8) bond length is 2.10 Å. The Li(1)-O(9) bond length is 2.21 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 2.05 Å. The Li(2)-O(12) bond length is 1.95 Å. The Li(2)-O(2) bond length is 2.01 Å. The Li(2)-O(3) bond length is 2.52 Å. The Li(2)-O(5) bond length is 2.49 Å. The Li(2)-O(6) bond length is 2.23 Å. In the third Li site, Li(3) is bonded in a distorted 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 1.94 Å. In the fourth Li site, Li(4) is bonded to one O(1), one O(11), one O(12), one O(3), one O(4), and one O(7) atom to form distorted LiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent W(1)O6 octahedra,  an edgeedge with one Te(2)O6 octahedra, edges with two equivalent Te(1)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-65°. The Li(4)-O(1) bond length is 2.04 Å. The Li(4)-O(11) bond length is 2.09 Å. The Li(4)-O(12) bond length is 2.17 Å. The Li(4)-O(3) bond length is 2.12 Å. The Li(4)-O(4) bond length is 2.16 Å. The Li(4)-O(7) bond length is 2.23 Å. 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 WO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Te(1)O6 octahedra, and corners with four equivalent Te(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-58°. The W(1)-O(10) bond length is 2.00 Å. The W(1)-O(11) bond length is 1.93 Å. The W(1)-O(2) bond length is 2.02 Å. The W(1)-O(3) bond length is 1.90 Å. The W(1)-O(5) bond length is 1.93 Å. The W(1)-O(8) bond length is 1.97 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  a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Te(2)O6 octahedra, corners with four equivalent Te(1)O6 octahedra, and  a faceface with one Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-65°. The Fe(1)-O(1) bond length is 2.00 Å. The Fe(1)-O(12) bond length is 2.12 Å. The Fe(1)-O(4) bond length is 2.10 Å. The Fe(1)-O(6) bond length is 1.99 Å. The Fe(1)-O(7) bond length is 2.03 Å. The Fe(1)-O(9) bond length is 2.01 Å. There are two inequivalent Te sites. In the first Te site, Te(1) 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 TeO6 octahedra that share corners with two equivalent W(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, and edges with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-40°. The Te(1)-O(1) bond length is 1.94 Å. The Te(1)-O(11) bond length is 2.08 Å. The Te(1)-O(12) bond length is 1.91 Å. The Te(1)-O(2) bond length is 1.98 Å. The Te(1)-O(4) bond length is 1.92 Å. The Te(1)-O(9) bond length is 1.94 Å. In the second Te site, Te(2) 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 TeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent W(1)O6 octahedra, and  an edgeedge with one Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-44°. The Te(2)-O(10) bond length is 2.02 Å. The Te(2)-O(3) bond length is 2.18 Å. The Te(2)-O(5) bond length is 2.13 Å. The Te(2)-O(6) bond length is 1.99 Å. The Te(2)-O(7) bond length is 1.96 Å. The Te(2)-O(8) bond length is 2.06 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 Fe(1), and one Te(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 Te(1) 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 Te(2) 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 Fe(1), and one Te(1) atom. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one W(1), and one Te(2) atom to form a mixture of distorted corner and edge-sharing OLi2TeW trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Fe(1), and one Te(2) atom to form OLi2FeTe tetrahedra that share corners with two equivalent O(9)Li2FeTe tetrahedra,  a cornercorner with one O(5)Li2TeW trigonal pyramid, and  an edgeedge with one O(5)Li2TeW 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 Fe(1), and one Te(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(1), one W(1), and one Te(2) atom. In the ninth O site, O(9) is bonded to one Li(1), one Li(3), one Fe(1), and one Te(1) atom to form distorted OLi2FeTe tetrahedra that share corners with two equivalent O(6)Li2FeTe tetrahedra and  a cornercorner with one O(5)Li2TeW 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 Te(2) 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 Te(1) 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 Fe(1), and one Te(1) atom.