Li4Nb3Cu3(TeO8)2 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(3), and two equivalent O(9) atoms to form LiO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, corners with two equivalent Cu(2)O6 octahedra, and corners with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-63°. In the second Li site, Li(2) is bonded to one O(5), one O(7), and two equivalent O(11) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Cu(2)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra, and edges with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles are 62°. In the third Li site, Li(3) is bonded to one O(4), one O(8), and two equivalent O(1) atoms to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Nb(1)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra,  an edgeedge with one Cu(2)O6 octahedra, and edges with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 67-70°. In the fourth Li site, Li(4) is bonded to one O(10), one O(2), and two equivalent O(6) atoms to form LiO4 tetrahedra that share  a cornercorner with one Cu(2)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, and corners with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-64°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form distorted NbO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  a cornercorner with one Li(3)O4 trigonal pyramid, edges with four equivalent Cu(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. In the second Nb site, Nb(2) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one O(9) atom to form NbO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, edges with two equivalent Nb(2)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, and  an edgeedge with one Li(3)O4 trigonal pyramid. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form distorted CuO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  a cornercorner with one Li(3)O4 trigonal pyramid, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. In the second Cu site, Cu(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form CuO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, edges with four equivalent Nb(2)O6 octahedra, and  an edgeedge with one Li(3)O4 trigonal pyramid. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 6-coordinate geometry to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms. In the second Te site, Te(2) is bonded in a 3-coordinate geometry to one O(7), two equivalent O(11), and two equivalent O(9) atoms. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one Nb(2), one Cu(2), and one Te(1) atom. In the second O site, O(2) is bonded to one Li(4), two equivalent Cu(1), and one Te(1) atom to form corner-sharing OLiCu2Te tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(1), and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded to one Li(3), one Nb(1), and two equivalent Cu(1) atoms to form corner-sharing OLiNbCu2 tetrahedra. In the fifth O site, O(5) is bonded in a tetrahedral geometry to one Li(2), two equivalent Nb(2), and one Cu(2) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Nb(1), one Cu(1), and one Te(1) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Cu(1), and one Te(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(3), two equivalent Nb(2), and one Te(1) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(1), one Nb(2), one Cu(2), and one Te(2) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), two equivalent Nb(2), and one Cu(2) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(1), one Cu(1), and one Te(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Nb(2) atoms.
Li4Nb3Cu3(TeO8)2 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(3), and two equivalent O(9) atoms to form LiO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, corners with two equivalent Cu(2)O6 octahedra, and corners with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-63°. The Li(1)-O(12) bond length is 2.14 Å. The Li(1)-O(3) bond length is 2.27 Å. Both Li(1)-O(9) bond lengths are 2.03 Å. In the second Li site, Li(2) is bonded to one O(5), one O(7), and two equivalent O(11) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Cu(2)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra, and edges with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles are 62°. The Li(2)-O(5) bond length is 2.00 Å. The Li(2)-O(7) bond length is 2.05 Å. Both Li(2)-O(11) bond lengths are 2.11 Å. In the third Li site, Li(3) is bonded to one O(4), one O(8), and two equivalent O(1) atoms to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Nb(1)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra,  an edgeedge with one Cu(2)O6 octahedra, and edges with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 67-70°. The Li(3)-O(4) bond length is 1.99 Å. The Li(3)-O(8) bond length is 2.10 Å. Both Li(3)-O(1) bond lengths are 2.01 Å. In the fourth Li site, Li(4) is bonded to one O(10), one O(2), and two equivalent O(6) atoms to form LiO4 tetrahedra that share  a cornercorner with one Cu(2)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, and corners with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-64°. The Li(4)-O(10) bond length is 2.21 Å. The Li(4)-O(2) bond length is 2.01 Å. Both Li(4)-O(6) bond lengths are 1.96 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form distorted NbO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  a cornercorner with one Li(3)O4 trigonal pyramid, edges with four equivalent Cu(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The Nb(1)-O(3) bond length is 2.06 Å. The Nb(1)-O(4) bond length is 2.04 Å. Both Nb(1)-O(11) bond lengths are 2.29 Å. Both Nb(1)-O(6) bond lengths are 1.87 Å. In the second Nb site, Nb(2) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one O(9) atom to form NbO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, edges with two equivalent Nb(2)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, and  an edgeedge with one Li(3)O4 trigonal pyramid. The Nb(2)-O(1) bond length is 2.20 Å. The Nb(2)-O(10) bond length is 2.04 Å. The Nb(2)-O(12) bond length is 2.05 Å. The Nb(2)-O(5) bond length is 2.09 Å. The Nb(2)-O(8) bond length is 2.00 Å. The Nb(2)-O(9) bond length is 1.87 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form distorted CuO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  a cornercorner with one Li(3)O4 trigonal pyramid, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The Cu(1)-O(11) bond length is 2.31 Å. The Cu(1)-O(2) bond length is 2.23 Å. The Cu(1)-O(3) bond length is 2.01 Å. The Cu(1)-O(4) bond length is 1.98 Å. The Cu(1)-O(6) bond length is 2.43 Å. The Cu(1)-O(7) bond length is 2.16 Å. In the second Cu site, Cu(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form CuO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, edges with four equivalent Nb(2)O6 octahedra, and  an edgeedge with one Li(3)O4 trigonal pyramid. The Cu(2)-O(10) bond length is 2.24 Å. The Cu(2)-O(5) bond length is 2.04 Å. Both Cu(2)-O(1) bond lengths are 2.39 Å. Both Cu(2)-O(9) bond lengths are 2.21 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 6-coordinate geometry to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms. The Te(1)-O(2) bond length is 1.94 Å. The Te(1)-O(8) bond length is 2.72 Å. Both Te(1)-O(1) bond lengths are 1.97 Å. Both Te(1)-O(6) bond lengths are 2.52 Å. In the second Te site, Te(2) is bonded in a 3-coordinate geometry to one O(7), two equivalent O(11), and two equivalent O(9) atoms. The Te(2)-O(7) bond length is 1.94 Å. Both Te(2)-O(11) bond lengths are 1.96 Å. Both Te(2)-O(9) bond lengths are 2.68 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one Nb(2), one Cu(2), and one Te(1) atom. In the second O site, O(2) is bonded to one Li(4), two equivalent Cu(1), and one Te(1) atom to form corner-sharing OLiCu2Te tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(1), and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded to one Li(3), one Nb(1), and two equivalent Cu(1) atoms to form corner-sharing OLiNbCu2 tetrahedra. In the fifth O site, O(5) is bonded in a tetrahedral geometry to one Li(2), two equivalent Nb(2), and one Cu(2) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Nb(1), one Cu(1), and one Te(1) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Cu(1), and one Te(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(3), two equivalent Nb(2), and one Te(1) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(1), one Nb(2), one Cu(2), and one Te(2) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), two equivalent Nb(2), and one Cu(2) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(1), one Cu(1), and one Te(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Nb(2) atoms.