Li4Nb2Fe3Te3O16 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 Fe(1)O6 octahedra,  a cornercorner with one Te(2)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, and corners with three equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-68°. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(14), one O(16), one O(5), and one O(9) atom. In the third Li site, Li(3) is bonded to one O(1), one O(10), one O(4), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Te(2)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-58°. 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 Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and corners with two equivalent Te(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-67°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(2), one O(6), one O(7), and one O(8) atom. In the second Nb site, Nb(2) is bonded to one O(11), one O(12), one O(14), one O(15), one O(16), and one O(9) atom to form distorted NbO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Te(2)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-56°. There are three inequivalent Fe sites. In the first Fe site, Fe(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 distorted FeO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, and edges with two equivalent Te(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-37°. In the second Fe site, Fe(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 distorted FeO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Nb(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. In the third Fe site, Fe(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 distorted FeO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Nb(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded in a 3-coordinate geometry to one O(2), one O(3), one O(4), one O(7), and one O(9) atom. In the second Te site, Te(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 distorted TeO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-56°. In the third Te site, Te(3) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(12), one O(13), one O(5), and one O(6) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(3), one Nb(1), one Fe(2), and one Te(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(4), one Nb(1), one Te(1), and one Te(2) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(1), one Te(1), and one Te(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(3), one Fe(1), one Te(1), and one Te(2) atom. In the fifth O site, O(5) is bonded to one Li(2), one Fe(2), one Fe(3), and one Te(3) atom to form OLiFe2Te tetrahedra that share corners with two equivalent O(15)LiNbFe2 tetrahedra, corners with three equivalent O(13)LiFe2Te tetrahedra, corners with two equivalent O(11)LiNbFeTe trigonal pyramids, and corners with two equivalent O(12)LiNbFeTe trigonal pyramids. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(3), one Nb(1), one Fe(3), and one Te(3) atom. In the seventh O site, O(7) is bonded to one Li(4), one Nb(1), one Fe(1), and one Te(1) atom to form distorted OLiNbFeTe tetrahedra that share  a cornercorner with one O(13)LiFe2Te tetrahedra,  a cornercorner with one O(8)LiNbFeTe tetrahedra, and  an edgeedge with one O(8)LiNbFeTe tetrahedra. In the eighth O site, O(8) is bonded to one Li(4), one Nb(1), one Fe(1), and one Te(2) atom to form distorted OLiNbFeTe tetrahedra that share  a cornercorner with one O(13)LiFe2Te tetrahedra,  a cornercorner with one O(7)LiNbFeTe tetrahedra, and  an edgeedge with one O(7)LiNbFeTe tetrahedra. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Nb(2), one Te(1), and one Te(2) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(3), one Nb(1), one Fe(2), and one Fe(3) atom. In the eleventh O site, O(11) is bonded to one Li(1), one Nb(2), one Fe(2), and one Te(3) atom to form distorted OLiNbFeTe trigonal pyramids that share  a cornercorner with one O(15)LiNbFe2 tetrahedra, corners with two equivalent O(5)LiFe2Te tetrahedra,  a cornercorner with one O(12)LiNbFeTe trigonal pyramid,  an edgeedge with one O(13)LiFe2Te tetrahedra,  an edgeedge with one O(15)LiNbFe2 tetrahedra, and  an edgeedge with one O(12)LiNbFeTe trigonal pyramid. In the twelfth O site, O(12) is bonded to one Li(1), one Nb(2), one Fe(3), and one Te(3) atom to form distorted OLiNbFeTe trigonal pyramids that share  a cornercorner with one O(15)LiNbFe2 tetrahedra, corners with two equivalent O(5)LiFe2Te tetrahedra,  a cornercorner with one O(11)LiNbFeTe trigonal pyramid,  an edgeedge with one O(13)LiFe2Te tetrahedra,  an edgeedge with one O(15)LiNbFe2 tetrahedra, and  an edgeedge with one O(11)LiNbFeTe trigonal pyramid. In the thirteenth O site, O(13) is bonded to one Li(4), one Fe(2), one Fe(3), and one Te(3) atom to form distorted OLiFe2Te tetrahedra that share  a cornercorner with one O(7)LiNbFeTe tetrahedra,  a cornercorner with one O(8)LiNbFeTe tetrahedra, corners with three equivalent O(5)LiFe2Te tetrahedra,  an edgeedge with one O(15)LiNbFe2 tetrahedra,  an edgeedge with one O(11)LiNbFeTe trigonal pyramid, and  an edgeedge with one O(12)LiNbFeTe trigonal pyramid. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(2), one Nb(2), and one Fe(1) atom. In the fifteenth O site, O(15) is bonded to one Li(1), one Nb(2), one Fe(2), and one Fe(3) atom to form distorted OLiNbFe2 tetrahedra that share corners with two equivalent O(5)LiFe2Te tetrahedra,  a cornercorner with one O(11)LiNbFeTe trigonal pyramid,  a cornercorner with one O(12)LiNbFeTe trigonal pyramid,  an edgeedge with one O(13)LiFe2Te tetrahedra,  an edgeedge with one O(11)LiNbFeTe trigonal pyramid, and  an edgeedge with one O(12)LiNbFeTe trigonal pyramid. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(2), one Nb(2), one Fe(1), and one Te(2) atom.
Li4Nb2Fe3Te3O16 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 Fe(1)O6 octahedra,  a cornercorner with one Te(2)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, and corners with three equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-68°. The Li(1)-O(11) bond length is 2.19 Å. The Li(1)-O(12) bond length is 2.16 Å. The Li(1)-O(15) bond length is 2.10 Å. The Li(1)-O(3) bond length is 2.07 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(14), one O(16), one O(5), and one O(9) atom. The Li(2)-O(14) bond length is 2.11 Å. The Li(2)-O(16) bond length is 2.08 Å. The Li(2)-O(5) bond length is 1.83 Å. The Li(2)-O(9) bond length is 2.53 Å. In the third Li site, Li(3) is bonded to one O(1), one O(10), one O(4), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Te(2)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-58°. The Li(3)-O(1) bond length is 2.13 Å. The Li(3)-O(10) bond length is 2.01 Å. The Li(3)-O(4) bond length is 1.87 Å. The Li(3)-O(6) bond length is 2.24 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 Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and corners with two equivalent Te(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-67°. The Li(4)-O(13) bond length is 2.04 Å. The Li(4)-O(2) bond length is 2.12 Å. The Li(4)-O(7) bond length is 2.23 Å. The Li(4)-O(8) bond length is 2.26 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(2), one O(6), one O(7), and one O(8) atom. The Nb(1)-O(1) bond length is 1.89 Å. The Nb(1)-O(10) bond length is 1.89 Å. The Nb(1)-O(2) bond length is 2.28 Å. The Nb(1)-O(6) bond length is 1.87 Å. The Nb(1)-O(7) bond length is 2.38 Å. The Nb(1)-O(8) bond length is 2.29 Å. In the second Nb site, Nb(2) is bonded to one O(11), one O(12), one O(14), one O(15), one O(16), and one O(9) atom to form distorted NbO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Te(2)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-56°. The Nb(2)-O(11) bond length is 2.29 Å. The Nb(2)-O(12) bond length is 2.25 Å. The Nb(2)-O(14) bond length is 1.90 Å. The Nb(2)-O(15) bond length is 1.90 Å. The Nb(2)-O(16) bond length is 1.91 Å. The Nb(2)-O(9) bond length is 2.20 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(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 distorted FeO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, and edges with two equivalent Te(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-37°. The Fe(1)-O(14) bond length is 2.16 Å. The Fe(1)-O(16) bond length is 2.35 Å. The Fe(1)-O(3) bond length is 2.10 Å. The Fe(1)-O(4) bond length is 2.07 Å. The Fe(1)-O(7) bond length is 2.28 Å. The Fe(1)-O(8) bond length is 2.28 Å. In the second Fe site, Fe(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 distorted FeO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Nb(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The Fe(2)-O(1) bond length is 2.21 Å. The Fe(2)-O(10) bond length is 2.39 Å. The Fe(2)-O(11) bond length is 2.28 Å. The Fe(2)-O(13) bond length is 2.04 Å. The Fe(2)-O(15) bond length is 2.21 Å. The Fe(2)-O(5) bond length is 2.03 Å. In the third Fe site, Fe(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 distorted FeO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Nb(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The Fe(3)-O(10) bond length is 2.38 Å. The Fe(3)-O(12) bond length is 2.25 Å. The Fe(3)-O(13) bond length is 2.08 Å. The Fe(3)-O(15) bond length is 2.27 Å. The Fe(3)-O(5) bond length is 2.03 Å. The Fe(3)-O(6) bond length is 2.19 Å. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded in a 3-coordinate geometry to one O(2), one O(3), one O(4), one O(7), and one O(9) atom. The Te(1)-O(2) bond length is 2.52 Å. The Te(1)-O(3) bond length is 1.93 Å. The Te(1)-O(4) bond length is 2.61 Å. The Te(1)-O(7) bond length is 1.95 Å. The Te(1)-O(9) bond length is 1.94 Å. In the second Te site, Te(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 distorted TeO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-56°. The Te(2)-O(16) bond length is 2.52 Å. The Te(2)-O(2) bond length is 1.95 Å. The Te(2)-O(3) bond length is 2.50 Å. The Te(2)-O(4) bond length is 1.94 Å. The Te(2)-O(8) bond length is 1.98 Å. The Te(2)-O(9) bond length is 2.58 Å. In the third Te site, Te(3) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(12), one O(13), one O(5), and one O(6) atom. The Te(3)-O(1) bond length is 2.61 Å. The Te(3)-O(11) bond length is 1.97 Å. The Te(3)-O(12) bond length is 1.99 Å. The Te(3)-O(13) bond length is 2.06 Å. The Te(3)-O(5) bond length is 2.23 Å. The Te(3)-O(6) bond length is 2.50 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(3), one Nb(1), one Fe(2), and one Te(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(4), one Nb(1), one Te(1), and one Te(2) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(1), one Te(1), and one Te(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(3), one Fe(1), one Te(1), and one Te(2) atom. In the fifth O site, O(5) is bonded to one Li(2), one Fe(2), one Fe(3), and one Te(3) atom to form OLiFe2Te tetrahedra that share corners with two equivalent O(15)LiNbFe2 tetrahedra, corners with three equivalent O(13)LiFe2Te tetrahedra, corners with two equivalent O(11)LiNbFeTe trigonal pyramids, and corners with two equivalent O(12)LiNbFeTe trigonal pyramids. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(3), one Nb(1), one Fe(3), and one Te(3) atom. In the seventh O site, O(7) is bonded to one Li(4), one Nb(1), one Fe(1), and one Te(1) atom to form distorted OLiNbFeTe tetrahedra that share  a cornercorner with one O(13)LiFe2Te tetrahedra,  a cornercorner with one O(8)LiNbFeTe tetrahedra, and  an edgeedge with one O(8)LiNbFeTe tetrahedra. In the eighth O site, O(8) is bonded to one Li(4), one Nb(1), one Fe(1), and one Te(2) atom to form distorted OLiNbFeTe tetrahedra that share  a cornercorner with one O(13)LiFe2Te tetrahedra,  a cornercorner with one O(7)LiNbFeTe tetrahedra, and  an edgeedge with one O(7)LiNbFeTe tetrahedra. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Nb(2), one Te(1), and one Te(2) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(3), one Nb(1), one Fe(2), and one Fe(3) atom. In the eleventh O site, O(11) is bonded to one Li(1), one Nb(2), one Fe(2), and one Te(3) atom to form distorted OLiNbFeTe trigonal pyramids that share  a cornercorner with one O(15)LiNbFe2 tetrahedra, corners with two equivalent O(5)LiFe2Te tetrahedra,  a cornercorner with one O(12)LiNbFeTe trigonal pyramid,  an edgeedge with one O(13)LiFe2Te tetrahedra,  an edgeedge with one O(15)LiNbFe2 tetrahedra, and  an edgeedge with one O(12)LiNbFeTe trigonal pyramid. In the twelfth O site, O(12) is bonded to one Li(1), one Nb(2), one Fe(3), and one Te(3) atom to form distorted OLiNbFeTe trigonal pyramids that share  a cornercorner with one O(15)LiNbFe2 tetrahedra, corners with two equivalent O(5)LiFe2Te tetrahedra,  a cornercorner with one O(11)LiNbFeTe trigonal pyramid,  an edgeedge with one O(13)LiFe2Te tetrahedra,  an edgeedge with one O(15)LiNbFe2 tetrahedra, and  an edgeedge with one O(11)LiNbFeTe trigonal pyramid. In the thirteenth O site, O(13) is bonded to one Li(4), one Fe(2), one Fe(3), and one Te(3) atom to form distorted OLiFe2Te tetrahedra that share  a cornercorner with one O(7)LiNbFeTe tetrahedra,  a cornercorner with one O(8)LiNbFeTe tetrahedra, corners with three equivalent O(5)LiFe2Te tetrahedra,  an edgeedge with one O(15)LiNbFe2 tetrahedra,  an edgeedge with one O(11)LiNbFeTe trigonal pyramid, and  an edgeedge with one O(12)LiNbFeTe trigonal pyramid. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(2), one Nb(2), and one Fe(1) atom. In the fifteenth O site, O(15) is bonded to one Li(1), one Nb(2), one Fe(2), and one Fe(3) atom to form distorted OLiNbFe2 tetrahedra that share corners with two equivalent O(5)LiFe2Te tetrahedra,  a cornercorner with one O(11)LiNbFeTe trigonal pyramid,  a cornercorner with one O(12)LiNbFeTe trigonal pyramid,  an edgeedge with one O(13)LiFe2Te tetrahedra,  an edgeedge with one O(11)LiNbFeTe trigonal pyramid, and  an edgeedge with one O(12)LiNbFeTe trigonal pyramid. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(2), one Nb(2), one Fe(1), and one Te(2) atom.