Li4NbFe(TeO6)2 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 to one O(10), one O(2), one O(5), one O(6), one O(8), and one O(9) atom to form distorted LiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra,  an edgeedge with one Te(1)O6 octahedra, edges with two equivalent Te(2)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-62°. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(3), one O(7), and one O(8) atom. Nb(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 NbO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Te(2)O6 octahedra, and corners with four equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-62°. Fe(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 FeO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Te(1)O6 octahedra, corners with four equivalent Te(2)O6 octahedra, and  a faceface with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-62°. 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 Fe(1)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, and  an edgeedge with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-42°. 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 Nb(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-40°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(4), one Nb(1), and one Te(1) atom to form OLi2NbTe trigonal pyramids that share  a cornercorner with one O(11)Li2FeTe trigonal pyramid,  a cornercorner with one O(3)Li2FeTe trigonal pyramid,  a cornercorner with one O(7)Li2NbTe trigonal pyramid,  an edgeedge with one O(11)Li2FeTe trigonal pyramid, and  an edgeedge with one O(7)Li2NbTe trigonal pyramid. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(3), one Fe(1), and one Te(1) atom. In the third O site, O(3) is bonded to one Li(2), one Li(4), one Fe(1), and one Te(2) atom to form OLi2FeTe trigonal pyramids that share  a cornercorner with one O(1)Li2NbTe trigonal pyramid, corners with two equivalent O(11)Li2FeTe trigonal pyramids, and corners with two equivalent O(7)Li2NbTe trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Nb(1), and one Te(1) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(3), one Fe(1), and one Te(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Nb(1), and one Te(2) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(4), one Nb(1), and one Te(2) atom to form distorted OLi2NbTe trigonal pyramids that share  a cornercorner with one O(1)Li2NbTe trigonal pyramid, corners with two equivalent O(3)Li2FeTe trigonal pyramids,  an edgeedge with one O(11)Li2FeTe trigonal pyramid, and  an edgeedge with one O(1)Li2NbTe trigonal pyramid. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Li(4), one Fe(1), and one Te(2) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Nb(1), and one Te(1) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Li(4), one Fe(1), and one Te(2) atom. In the eleventh O site, O(11) is bonded to one Li(1), one Li(4), one Fe(1), and one Te(1) atom to form OLi2FeTe trigonal pyramids that share  a cornercorner with one O(1)Li2NbTe trigonal pyramid, corners with two equivalent O(3)Li2FeTe trigonal pyramids,  an edgeedge with one O(1)Li2NbTe trigonal pyramid, and  an edgeedge with one O(7)Li2NbTe trigonal pyramid. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(2), one Nb(1), and one Te(1) atom.
Li4NbFe(TeO6)2 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 2.28 Å. The Li(1)-O(4) bond length is 2.00 Å. The Li(1)-O(7) bond length is 1.95 Å. The Li(1)-O(8) bond length is 1.91 Å. The Li(1)-O(9) bond length is 2.47 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 1.93 Å. The Li(2)-O(12) bond length is 2.03 Å. The Li(2)-O(2) bond length is 1.98 Å. The Li(2)-O(3) bond length is 2.24 Å. The Li(2)-O(5) bond length is 2.36 Å. The Li(2)-O(6) bond length is 2.44 Å. In the third Li site, Li(3) is bonded to one O(10), one O(2), one O(5), one O(6), one O(8), and one O(9) atom to form distorted LiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra,  an edgeedge with one Te(1)O6 octahedra, edges with two equivalent Te(2)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-62°. The Li(3)-O(10) bond length is 2.15 Å. The Li(3)-O(2) bond length is 2.16 Å. The Li(3)-O(5) bond length is 2.00 Å. The Li(3)-O(6) bond length is 2.04 Å. The Li(3)-O(8) bond length is 2.18 Å. The Li(3)-O(9) bond length is 2.06 Å. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(3), one O(7), and one O(8) atom. The Li(4)-O(1) bond length is 1.98 Å. The Li(4)-O(10) bond length is 2.41 Å. The Li(4)-O(11) bond length is 1.95 Å. The Li(4)-O(3) bond length is 1.91 Å. The Li(4)-O(7) bond length is 2.42 Å. The Li(4)-O(8) bond length is 2.40 Å. Nb(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 NbO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Te(2)O6 octahedra, and corners with four equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-62°. The Nb(1)-O(1) bond length is 2.02 Å. The Nb(1)-O(12) bond length is 1.99 Å. The Nb(1)-O(4) bond length is 2.03 Å. The Nb(1)-O(6) bond length is 1.95 Å. The Nb(1)-O(7) bond length is 2.02 Å. The Nb(1)-O(9) bond length is 1.98 Å. Fe(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 FeO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Te(1)O6 octahedra, corners with four equivalent Te(2)O6 octahedra, and  a faceface with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-62°. The Fe(1)-O(10) bond length is 2.05 Å. The Fe(1)-O(11) bond length is 2.01 Å. The Fe(1)-O(2) bond length is 2.08 Å. The Fe(1)-O(3) bond length is 1.96 Å. The Fe(1)-O(5) bond length is 1.94 Å. The Fe(1)-O(8) bond length is 2.11 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 Fe(1)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, and  an edgeedge with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-42°. The Te(1)-O(1) bond length is 1.95 Å. The Te(1)-O(11) bond length is 1.90 Å. The Te(1)-O(12) bond length is 1.93 Å. The Te(1)-O(2) bond length is 1.88 Å. The Te(1)-O(4) bond length is 1.91 Å. The Te(1)-O(9) bond length is 1.96 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 Nb(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-40°. The Te(2)-O(10) bond length is 1.91 Å. The Te(2)-O(3) bond length is 1.91 Å. The Te(2)-O(5) bond length is 1.91 Å. The Te(2)-O(6) bond length is 1.97 Å. The Te(2)-O(7) bond length is 1.93 Å. The Te(2)-O(8) bond length is 1.89 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(4), one Nb(1), and one Te(1) atom to form OLi2NbTe trigonal pyramids that share  a cornercorner with one O(11)Li2FeTe trigonal pyramid,  a cornercorner with one O(3)Li2FeTe trigonal pyramid,  a cornercorner with one O(7)Li2NbTe trigonal pyramid,  an edgeedge with one O(11)Li2FeTe trigonal pyramid, and  an edgeedge with one O(7)Li2NbTe trigonal pyramid. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(3), one Fe(1), and one Te(1) atom. In the third O site, O(3) is bonded to one Li(2), one Li(4), one Fe(1), and one Te(2) atom to form OLi2FeTe trigonal pyramids that share  a cornercorner with one O(1)Li2NbTe trigonal pyramid, corners with two equivalent O(11)Li2FeTe trigonal pyramids, and corners with two equivalent O(7)Li2NbTe trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Nb(1), and one Te(1) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(3), one Fe(1), and one Te(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Nb(1), and one Te(2) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(4), one Nb(1), and one Te(2) atom to form distorted OLi2NbTe trigonal pyramids that share  a cornercorner with one O(1)Li2NbTe trigonal pyramid, corners with two equivalent O(3)Li2FeTe trigonal pyramids,  an edgeedge with one O(11)Li2FeTe trigonal pyramid, and  an edgeedge with one O(1)Li2NbTe trigonal pyramid. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Li(4), one Fe(1), and one Te(2) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Nb(1), and one Te(1) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Li(4), one Fe(1), and one Te(2) atom. In the eleventh O site, O(11) is bonded to one Li(1), one Li(4), one Fe(1), and one Te(1) atom to form OLi2FeTe trigonal pyramids that share  a cornercorner with one O(1)Li2NbTe trigonal pyramid, corners with two equivalent O(3)Li2FeTe trigonal pyramids,  an edgeedge with one O(1)Li2NbTe trigonal pyramid, and  an edgeedge with one O(7)Li2NbTe trigonal pyramid. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(2), one Nb(1), and one Te(1) atom.