Li4Nb(TeO4)3 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), one O(8), and one O(9) atom. In the fourth Li site, Li(4) is bonded in a distorted trigonal planar geometry to one O(1), one O(11), and one O(3) atom. Nb(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 NbO6 octahedra that share 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 39-41°. There are three 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 Nb(1)O6 octahedra and corners with four equivalent Te(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-43°. 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 Te(3)O6 octahedra and corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-41°. In the third Te site, Te(3) 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 corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles range from 39-43°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(4), one Te(1), and one Te(3) atom to form distorted OLi2Te2 tetrahedra that share  a cornercorner with one O(11)Li2NbTe tetrahedra,  a cornercorner with one O(3)Li2NbTe tetrahedra,  a cornercorner with one O(6)Li2Te2 tetrahedra,  a cornercorner with one O(9)Li2Te2 tetrahedra,  an edgeedge with one O(11)Li2NbTe tetrahedra, and  an edgeedge with one O(9)Li2Te2 tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(2), one Nb(1), and one Te(1) atom. In the third O site, O(3) is bonded to one Li(2), one Li(4), one Nb(1), and one Te(2) atom to form distorted OLi2NbTe tetrahedra that share  a cornercorner with one O(5)Li2NbTe tetrahedra,  a cornercorner with one O(1)Li2Te2 tetrahedra, corners with two equivalent O(11)Li2NbTe tetrahedra,  an edgeedge with one O(5)Li2NbTe tetrahedra, and  an edgeedge with one O(6)Li2Te2 tetrahedra. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Te(1), and one Te(3) atom. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Nb(1), and one Te(2) atom to form distorted OLi2NbTe tetrahedra that share  a cornercorner with one O(11)Li2NbTe tetrahedra,  a cornercorner with one O(3)Li2NbTe tetrahedra,  a cornercorner with one O(6)Li2Te2 tetrahedra,  a cornercorner with one O(9)Li2Te2 tetrahedra,  an edgeedge with one O(3)Li2NbTe tetrahedra, and  an edgeedge with one O(6)Li2Te2 tetrahedra. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Te(2), and one Te(3) atom to form distorted OLi2Te2 tetrahedra that share  a cornercorner with one O(5)Li2NbTe tetrahedra,  a cornercorner with one O(1)Li2Te2 tetrahedra, corners with two equivalent O(9)Li2Te2 tetrahedra,  an edgeedge with one O(3)Li2NbTe tetrahedra, and  an edgeedge with one O(5)Li2NbTe tetrahedra. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Te(2), and one Te(3) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Nb(1), and one Te(2) atom. In the ninth O site, O(9) is bonded to one Li(1), one Li(3), one Te(1), and one Te(3) atom to form distorted OLi2Te2 tetrahedra that share  a cornercorner with one O(5)Li2NbTe tetrahedra,  a cornercorner with one O(1)Li2Te2 tetrahedra, corners with two equivalent O(6)Li2Te2 tetrahedra,  an edgeedge with one O(11)Li2NbTe tetrahedra, and  an edgeedge with one O(1)Li2Te2 tetrahedra. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(2), one Nb(1), and one Te(2) atom. In the eleventh O site, O(11) is bonded to one Li(1), one Li(4), one Nb(1), and one Te(1) atom to form distorted OLi2NbTe tetrahedra that share  a cornercorner with one O(5)Li2NbTe tetrahedra,  a cornercorner with one O(1)Li2Te2 tetrahedra, corners with two equivalent O(3)Li2NbTe tetrahedra,  an edgeedge with one O(1)Li2Te2 tetrahedra, and  an edgeedge with one O(9)Li2Te2 tetrahedra. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(2), one Te(1), and one Te(3) atom.
Li4Nb(TeO4)3 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 2.37 Å. The Li(1)-O(11) bond length is 2.33 Å. The Li(1)-O(4) bond length is 2.06 Å. The Li(1)-O(7) bond length is 2.04 Å. The Li(1)-O(8) bond length is 2.03 Å. The Li(1)-O(9) bond length is 2.35 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 2.03 Å. The Li(2)-O(12) bond length is 2.04 Å. The Li(2)-O(2) bond length is 2.06 Å. The Li(2)-O(3) bond length is 2.34 Å. The Li(2)-O(5) bond length is 2.36 Å. The Li(2)-O(6) bond length is 2.35 Å. In the third Li site, Li(3) is bonded in a distorted trigonal planar geometry to one O(5), one O(6), one O(8), and one O(9) atom. The Li(3)-O(5) bond length is 1.99 Å. The Li(3)-O(6) bond length is 1.98 Å. The Li(3)-O(8) bond length is 2.58 Å. The Li(3)-O(9) bond length is 1.98 Å. In the fourth Li site, Li(4) is bonded in a distorted trigonal planar geometry to one O(1), one O(11), and one O(3) atom. The Li(4)-O(1) bond length is 1.96 Å. The Li(4)-O(11) bond length is 1.99 Å. The Li(4)-O(3) bond length is 1.98 Å. Nb(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 NbO6 octahedra that share 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 39-41°. The Nb(1)-O(10) bond length is 2.08 Å. The Nb(1)-O(11) bond length is 2.05 Å. The Nb(1)-O(2) bond length is 2.13 Å. The Nb(1)-O(3) bond length is 1.94 Å. The Nb(1)-O(5) bond length is 1.94 Å. The Nb(1)-O(8) bond length is 2.08 Å. There are three 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 Nb(1)O6 octahedra and corners with four equivalent Te(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-43°. The Te(1)-O(1) bond length is 1.98 Å. The Te(1)-O(11) bond length is 2.05 Å. The Te(1)-O(12) bond length is 1.95 Å. The Te(1)-O(2) bond length is 1.97 Å. The Te(1)-O(4) bond length is 1.95 Å. The Te(1)-O(9) bond length is 1.97 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 Te(3)O6 octahedra and corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-41°. The Te(2)-O(10) bond length is 2.00 Å. The Te(2)-O(3) bond length is 2.19 Å. The Te(2)-O(5) bond length is 2.18 Å. The Te(2)-O(6) bond length is 2.04 Å. The Te(2)-O(7) bond length is 2.00 Å. The Te(2)-O(8) bond length is 1.99 Å. In the third Te site, Te(3) 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 corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles range from 39-43°. The Te(3)-O(1) bond length is 2.15 Å. The Te(3)-O(12) bond length is 2.19 Å. The Te(3)-O(4) bond length is 2.19 Å. The Te(3)-O(6) bond length is 2.07 Å. The Te(3)-O(7) bond length is 2.09 Å. The Te(3)-O(9) bond length is 2.17 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(4), one Te(1), and one Te(3) atom to form distorted OLi2Te2 tetrahedra that share  a cornercorner with one O(11)Li2NbTe tetrahedra,  a cornercorner with one O(3)Li2NbTe tetrahedra,  a cornercorner with one O(6)Li2Te2 tetrahedra,  a cornercorner with one O(9)Li2Te2 tetrahedra,  an edgeedge with one O(11)Li2NbTe tetrahedra, and  an edgeedge with one O(9)Li2Te2 tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(2), one Nb(1), and one Te(1) atom. In the third O site, O(3) is bonded to one Li(2), one Li(4), one Nb(1), and one Te(2) atom to form distorted OLi2NbTe tetrahedra that share  a cornercorner with one O(5)Li2NbTe tetrahedra,  a cornercorner with one O(1)Li2Te2 tetrahedra, corners with two equivalent O(11)Li2NbTe tetrahedra,  an edgeedge with one O(5)Li2NbTe tetrahedra, and  an edgeedge with one O(6)Li2Te2 tetrahedra. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Te(1), and one Te(3) atom. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Nb(1), and one Te(2) atom to form distorted OLi2NbTe tetrahedra that share  a cornercorner with one O(11)Li2NbTe tetrahedra,  a cornercorner with one O(3)Li2NbTe tetrahedra,  a cornercorner with one O(6)Li2Te2 tetrahedra,  a cornercorner with one O(9)Li2Te2 tetrahedra,  an edgeedge with one O(3)Li2NbTe tetrahedra, and  an edgeedge with one O(6)Li2Te2 tetrahedra. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Te(2), and one Te(3) atom to form distorted OLi2Te2 tetrahedra that share  a cornercorner with one O(5)Li2NbTe tetrahedra,  a cornercorner with one O(1)Li2Te2 tetrahedra, corners with two equivalent O(9)Li2Te2 tetrahedra,  an edgeedge with one O(3)Li2NbTe tetrahedra, and  an edgeedge with one O(5)Li2NbTe tetrahedra. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Te(2), and one Te(3) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Nb(1), and one Te(2) atom. In the ninth O site, O(9) is bonded to one Li(1), one Li(3), one Te(1), and one Te(3) atom to form distorted OLi2Te2 tetrahedra that share  a cornercorner with one O(5)Li2NbTe tetrahedra,  a cornercorner with one O(1)Li2Te2 tetrahedra, corners with two equivalent O(6)Li2Te2 tetrahedra,  an edgeedge with one O(11)Li2NbTe tetrahedra, and  an edgeedge with one O(1)Li2Te2 tetrahedra. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(2), one Nb(1), and one Te(2) atom. In the eleventh O site, O(11) is bonded to one Li(1), one Li(4), one Nb(1), and one Te(1) atom to form distorted OLi2NbTe tetrahedra that share  a cornercorner with one O(5)Li2NbTe tetrahedra,  a cornercorner with one O(1)Li2Te2 tetrahedra, corners with two equivalent O(3)Li2NbTe tetrahedra,  an edgeedge with one O(1)Li2Te2 tetrahedra, and  an edgeedge with one O(9)Li2Te2 tetrahedra. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(2), one Te(1), and one Te(3) atom.