Li2Fe3TeO8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Te(1)O6 octahedra and corners with nine equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-60°. In the second Li site, Li(2) is bonded to one O(4) and three equivalent O(1) atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Te(1)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 63°. Fe(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Te(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Te(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. Te(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 trigonal pyramids, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Fe(1), and one Te(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Fe(1), and one Te(1) atom to form distorted OLiFe2Te trigonal pyramids that share corners with two equivalent O(4)LiFe3 tetrahedra,  a cornercorner with one O(3)LiFe3 trigonal pyramid, corners with two equivalent O(2)LiFe2Te trigonal pyramids,  an edgeedge with one O(3)LiFe3 trigonal pyramid, and edges with two equivalent O(2)LiFe2Te trigonal pyramids. In the third O site, O(3) is bonded to one Li(1) and three equivalent Fe(1) atoms to form distorted OLiFe3 trigonal pyramids that share corners with three equivalent O(4)LiFe3 tetrahedra, corners with three equivalent O(2)LiFe2Te trigonal pyramids, and edges with three equivalent O(2)LiFe2Te trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent Fe(1) atoms to form OLiFe3 tetrahedra that share corners with three equivalent O(3)LiFe3 trigonal pyramids and corners with six equivalent O(2)LiFe2Te trigonal pyramids.
Li2Fe3TeO8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Te(1)O6 octahedra and corners with nine equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-60°. The Li(1)-O(3) bond length is 1.99 Å. All Li(1)-O(2) bond lengths are 2.03 Å. In the second Li site, Li(2) is bonded to one O(4) and three equivalent O(1) atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Te(1)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 63°. The Li(2)-O(4) bond length is 1.83 Å. All Li(2)-O(1) bond lengths are 2.01 Å. Fe(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Te(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Te(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. The Fe(1)-O(3) bond length is 2.00 Å. The Fe(1)-O(4) bond length is 1.98 Å. Both Fe(1)-O(1) bond lengths are 2.09 Å. Both Fe(1)-O(2) bond lengths are 2.10 Å. Te(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 trigonal pyramids, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Te(1)-O(1) bond lengths are 2.08 Å. All Te(1)-O(2) bond lengths are 2.08 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Fe(1), and one Te(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Fe(1), and one Te(1) atom to form distorted OLiFe2Te trigonal pyramids that share corners with two equivalent O(4)LiFe3 tetrahedra,  a cornercorner with one O(3)LiFe3 trigonal pyramid, corners with two equivalent O(2)LiFe2Te trigonal pyramids,  an edgeedge with one O(3)LiFe3 trigonal pyramid, and edges with two equivalent O(2)LiFe2Te trigonal pyramids. In the third O site, O(3) is bonded to one Li(1) and three equivalent Fe(1) atoms to form distorted OLiFe3 trigonal pyramids that share corners with three equivalent O(4)LiFe3 tetrahedra, corners with three equivalent O(2)LiFe2Te trigonal pyramids, and edges with three equivalent O(2)LiFe2Te trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent Fe(1) atoms to form OLiFe3 tetrahedra that share corners with three equivalent O(3)LiFe3 trigonal pyramids and corners with six equivalent O(2)LiFe2Te trigonal pyramids.