Li4V3Fe3(TeO8)2 is Hausmannite-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 to one O(11), one O(12), one O(15), and one O(3) atom to form LiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, and corners with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-61°. In the second Li site, Li(2) is bonded to one O(14), one O(16), one O(5), and one O(9) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-64°. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(1), one O(10), one O(4), and one O(6) atom. In the fourth Li site, Li(4) is bonded to one O(13), one O(2), one O(7), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with three equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-67°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(14), one O(16), one O(3), one O(4), one O(7), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Te(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the second V site, V(2) is bonded to one O(1), one O(10), one O(11), one O(13), one O(15), and one O(5) atom to form VO6 octahedra that share corners with two equivalent Te(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-62°. In the third V site, V(3) is bonded to one O(10), one O(12), one O(13), one O(15), one O(5), and one O(6) atom to form VO6 octahedra that share corners with two equivalent Te(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-55°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(14), one O(2), one O(3), one O(4), one O(7), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Te(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the second Fe site, Fe(2) is bonded to one O(16), one O(2), one O(3), one O(4), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Te(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the third Fe site, Fe(3) is bonded to one O(1), one O(11), one O(12), one O(13), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with two equivalent Te(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-55°. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to one O(1), one O(10), one O(2), one O(6), one O(7), and one O(8) atom to form distorted TeO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-62°. In the second Te site, Te(2) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(14), one O(15), one O(16), and one O(9) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one V(2), one Fe(3), and one Te(1) atom. In the second O site, O(2) is bonded to one Li(4), one Fe(1), one Fe(2), and one Te(1) atom to form distorted OLiFe2Te tetrahedra that share  a cornercorner with one O(10)LiV2Te tetrahedra and corners with two equivalent O(4)LiVFe2 tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), one Fe(1), and one Fe(2) atom. In the fourth O site, O(4) is bonded to one Li(3), one V(1), one Fe(1), and one Fe(2) atom to form OLiVFe2 tetrahedra that share  a cornercorner with one O(10)LiV2Te tetrahedra and corners with two equivalent O(2)LiFe2Te tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one V(2), one V(3), and one Fe(3) atom to form distorted OLiV2Fe tetrahedra that share corners with two equivalent O(12)LiVFeTe tetrahedra and  an edgeedge with one O(10)LiV2Te tetrahedra. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(3), one V(3), one Fe(3), and one Te(1) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one V(1), one Fe(1), and one Te(1) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one V(1), one Fe(2), and one Te(1) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(1), one Fe(2), and one Te(2) atom. In the tenth O site, O(10) is bonded to one Li(3), one V(2), one V(3), and one Te(1) atom to form distorted OLiV2Te tetrahedra that share  a cornercorner with one O(2)LiFe2Te tetrahedra,  a cornercorner with one O(4)LiVFe2 tetrahedra,  a cornercorner with one O(12)LiVFeTe tetrahedra, and  an edgeedge with one O(5)LiV2Fe tetrahedra. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(1), one V(2), one Fe(3), and one Te(2) atom. In the twelfth O site, O(12) is bonded to one Li(1), one V(3), one Fe(3), and one Te(2) atom to form distorted OLiVFeTe tetrahedra that share  a cornercorner with one O(10)LiV2Te tetrahedra and corners with two equivalent O(5)LiV2Fe tetrahedra. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(4), one V(2), one V(3), and one Fe(3) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(1), one Fe(1), and one Te(2) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(1), one V(2), one V(3), and one Te(2) atom. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(1), one Fe(2), and one Te(2) atom.
Li4V3Fe3(TeO8)2 is Hausmannite-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 to one O(11), one O(12), one O(15), and one O(3) atom to form LiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, and corners with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-61°. The Li(1)-O(11) bond length is 2.05 Å. The Li(1)-O(12) bond length is 2.01 Å. The Li(1)-O(15) bond length is 2.07 Å. The Li(1)-O(3) bond length is 2.12 Å. In the second Li site, Li(2) is bonded to one O(14), one O(16), one O(5), and one O(9) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-64°. The Li(2)-O(14) bond length is 2.06 Å. The Li(2)-O(16) bond length is 2.02 Å. The Li(2)-O(5) bond length is 1.89 Å. The Li(2)-O(9) bond length is 2.04 Å. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(1), one O(10), one O(4), and one O(6) atom. The Li(3)-O(1) bond length is 2.01 Å. The Li(3)-O(10) bond length is 1.94 Å. The Li(3)-O(4) bond length is 1.86 Å. The Li(3)-O(6) bond length is 2.00 Å. In the fourth Li site, Li(4) is bonded to one O(13), one O(2), one O(7), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with three equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-67°. The Li(4)-O(13) bond length is 2.07 Å. The Li(4)-O(2) bond length is 2.01 Å. The Li(4)-O(7) bond length is 2.01 Å. The Li(4)-O(8) bond length is 1.98 Å. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(14), one O(16), one O(3), one O(4), one O(7), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Te(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The V(1)-O(14) bond length is 2.09 Å. The V(1)-O(16) bond length is 2.23 Å. The V(1)-O(3) bond length is 1.99 Å. The V(1)-O(4) bond length is 1.96 Å. The V(1)-O(7) bond length is 1.99 Å. The V(1)-O(8) bond length is 1.79 Å. In the second V site, V(2) is bonded to one O(1), one O(10), one O(11), one O(13), one O(15), and one O(5) atom to form VO6 octahedra that share corners with two equivalent Te(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-62°. The V(2)-O(1) bond length is 2.15 Å. The V(2)-O(10) bond length is 1.98 Å. The V(2)-O(11) bond length is 1.79 Å. The V(2)-O(13) bond length is 2.03 Å. The V(2)-O(15) bond length is 2.03 Å. The V(2)-O(5) bond length is 2.00 Å. In the third V site, V(3) is bonded to one O(10), one O(12), one O(13), one O(15), one O(5), and one O(6) atom to form VO6 octahedra that share corners with two equivalent Te(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-55°. The V(3)-O(10) bond length is 1.89 Å. The V(3)-O(12) bond length is 1.96 Å. The V(3)-O(13) bond length is 1.99 Å. The V(3)-O(15) bond length is 1.91 Å. The V(3)-O(5) bond length is 2.06 Å. The V(3)-O(6) bond length is 2.10 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(14), one O(2), one O(3), one O(4), one O(7), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Te(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The Fe(1)-O(14) bond length is 2.17 Å. The Fe(1)-O(2) bond length is 2.15 Å. The Fe(1)-O(3) bond length is 2.00 Å. The Fe(1)-O(4) bond length is 1.97 Å. The Fe(1)-O(7) bond length is 2.02 Å. The Fe(1)-O(9) bond length is 2.09 Å. In the second Fe site, Fe(2) is bonded to one O(16), one O(2), one O(3), one O(4), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Te(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The Fe(2)-O(16) bond length is 2.19 Å. The Fe(2)-O(2) bond length is 2.15 Å. The Fe(2)-O(3) bond length is 2.11 Å. The Fe(2)-O(4) bond length is 2.07 Å. The Fe(2)-O(8) bond length is 2.22 Å. The Fe(2)-O(9) bond length is 2.14 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(11), one O(12), one O(13), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with two equivalent Te(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-55°. The Fe(3)-O(1) bond length is 2.12 Å. The Fe(3)-O(11) bond length is 2.09 Å. The Fe(3)-O(12) bond length is 2.00 Å. The Fe(3)-O(13) bond length is 2.04 Å. The Fe(3)-O(5) bond length is 2.01 Å. The Fe(3)-O(6) bond length is 2.13 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to one O(1), one O(10), one O(2), one O(6), one O(7), and one O(8) atom to form distorted TeO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-62°. The Te(1)-O(1) bond length is 2.02 Å. The Te(1)-O(10) bond length is 2.48 Å. The Te(1)-O(2) bond length is 1.98 Å. The Te(1)-O(6) bond length is 2.05 Å. The Te(1)-O(7) bond length is 2.33 Å. The Te(1)-O(8) bond length is 2.40 Å. In the second Te site, Te(2) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(14), one O(15), one O(16), and one O(9) atom. The Te(2)-O(11) bond length is 2.63 Å. The Te(2)-O(12) bond length is 2.43 Å. The Te(2)-O(14) bond length is 2.05 Å. The Te(2)-O(15) bond length is 2.56 Å. The Te(2)-O(16) bond length is 1.95 Å. The Te(2)-O(9) bond length is 1.98 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one V(2), one Fe(3), and one Te(1) atom. In the second O site, O(2) is bonded to one Li(4), one Fe(1), one Fe(2), and one Te(1) atom to form distorted OLiFe2Te tetrahedra that share  a cornercorner with one O(10)LiV2Te tetrahedra and corners with two equivalent O(4)LiVFe2 tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), one Fe(1), and one Fe(2) atom. In the fourth O site, O(4) is bonded to one Li(3), one V(1), one Fe(1), and one Fe(2) atom to form OLiVFe2 tetrahedra that share  a cornercorner with one O(10)LiV2Te tetrahedra and corners with two equivalent O(2)LiFe2Te tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one V(2), one V(3), and one Fe(3) atom to form distorted OLiV2Fe tetrahedra that share corners with two equivalent O(12)LiVFeTe tetrahedra and  an edgeedge with one O(10)LiV2Te tetrahedra. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(3), one V(3), one Fe(3), and one Te(1) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one V(1), one Fe(1), and one Te(1) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one V(1), one Fe(2), and one Te(1) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(1), one Fe(2), and one Te(2) atom. In the tenth O site, O(10) is bonded to one Li(3), one V(2), one V(3), and one Te(1) atom to form distorted OLiV2Te tetrahedra that share  a cornercorner with one O(2)LiFe2Te tetrahedra,  a cornercorner with one O(4)LiVFe2 tetrahedra,  a cornercorner with one O(12)LiVFeTe tetrahedra, and  an edgeedge with one O(5)LiV2Fe tetrahedra. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(1), one V(2), one Fe(3), and one Te(2) atom. In the twelfth O site, O(12) is bonded to one Li(1), one V(3), one Fe(3), and one Te(2) atom to form distorted OLiVFeTe tetrahedra that share  a cornercorner with one O(10)LiV2Te tetrahedra and corners with two equivalent O(5)LiV2Fe tetrahedra. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(4), one V(2), one V(3), and one Fe(3) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(1), one Fe(1), and one Te(2) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(1), one V(2), one V(3), and one Te(2) atom. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(1), one Fe(2), and one Te(2) atom.