The material structure described by 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. is represented by the CIF file [CIF]
data_Li4Nb(TeO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.285
_cell_length_b   5.620
_cell_length_c   7.714
_cell_angle_alpha   85.298
_cell_angle_beta   89.797
_cell_angle_gamma   89.962
_symmetry_Int_Tables_number   1
_cell_volume   228.320
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.003  0.416  0.713  1.0
  Li  Li1  1  0.498  0.922  0.206  1.0
  Li  Li2  1  0.997  0.464  0.227  1.0
  Li  Li3  1  0.500  0.961  0.736  1.0
  Nb  Nb4  1  1.000  0.991  0.998  1.0
  Te  Te5  1  0.999  0.997  0.497  1.0
  Te  Te6  1  0.503  0.485  0.997  1.0
  Te  Te7  1  0.501  0.497  0.498  1.0
  O  O8  1  0.705  0.176  0.579  1.0
  O  O9  1  0.868  0.007  0.258  1.0
  O  O10  1  0.687  0.833  0.944  1.0
  O  O11  1  0.831  0.699  0.575  1.0
  O  O12  1  0.185  0.703  0.072  1.0
  O  O13  1  0.628  0.520  0.243  1.0
  O  O14  1  0.370  0.509  0.753  1.0
  O  O15  1  0.823  0.320  0.941  1.0
  O  O16  1  0.153  0.314  0.442  1.0
  O  O17  1  0.309  0.188  0.069  1.0
  O  O18  1  0.128  0.017  0.746  1.0
  O  O19  1  0.312  0.841  0.435  1.0
[/CIF]
.
The material structure described by 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. is represented by the CIF file [CIF]
data_Li4Nb(TeO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.285
_cell_length_b   5.620
_cell_length_c   7.714
_cell_angle_alpha   85.298
_cell_angle_beta   89.797
_cell_angle_gamma   89.962
_symmetry_Int_Tables_number   1
_cell_volume   228.320
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.003  0.416  0.713  1.0
  Li  Li1  1  0.498  0.922  0.206  1.0
  Li  Li2  1  0.997  0.464  0.227  1.0
  Li  Li3  1  0.500  0.961  0.736  1.0
  Nb  Nb4  1  1.000  0.991  0.998  1.0
  Te  Te5  1  0.999  0.997  0.497  1.0
  Te  Te6  1  0.503  0.485  0.997  1.0
  Te  Te7  1  0.501  0.497  0.498  1.0
  O  O8  1  0.705  0.176  0.579  1.0
  O  O9  1  0.868  0.007  0.258  1.0
  O  O10  1  0.687  0.833  0.944  1.0
  O  O11  1  0.831  0.699  0.575  1.0
  O  O12  1  0.185  0.703  0.072  1.0
  O  O13  1  0.628  0.520  0.243  1.0
  O  O14  1  0.370  0.509  0.753  1.0
  O  O15  1  0.823  0.320  0.941  1.0
  O  O16  1  0.153  0.314  0.442  1.0
  O  O17  1  0.309  0.188  0.069  1.0
  O  O18  1  0.128  0.017  0.746  1.0
  O  O19  1  0.312  0.841  0.435  1.0
[/CIF]
.