The material structure described by Li4Nb(TeO4)3 is Ilmenite-derived structured and crystallizes in the monoclinic P2 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(6) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(6) atoms. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent Te(3)O6 octahedra, corners with four equivalent Te(1)O6 octahedra,  an edgeedge with one Te(2)O6 octahedra, and edges with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-61°. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms. Nb(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form NbO6 octahedra that share corners with two equivalent Te(1)O6 octahedra, edges with two equivalent Te(2)O6 octahedra, and edges with two equivalent Li(3)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form TeO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Li(3)O6 pentagonal pyramids, and edges with two equivalent Te(3)O6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the second Te site, Te(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form TeO6 octahedra that share corners with two equivalent Te(3)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, and  an edgeedge with one Li(3)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 52°. In the third Te site, Te(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form TeO6 octahedra that share corners with two equivalent Te(2)O6 octahedra, corners with two equivalent Li(3)O6 pentagonal pyramids, and edges with two equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Nb(1), and one Te(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Te(1), and one Te(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(2), one Nb(1), and one Te(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Te(1), and one Te(3) atom. In the fifth O site, O(5) is bonded to one Li(3), one Li(4), one Nb(1), and one Te(2) atom to form distorted OLi2NbTe trigonal pyramids that share corners with two equivalent O(5)Li2NbTe trigonal pyramids, corners with two equivalent O(6)Li2Te2 trigonal pyramids, and  an edgeedge with one O(5)Li2NbTe trigonal pyramid. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Te(2), and one Te(3) atom to form distorted OLi2Te2 trigonal pyramids that share corners with two equivalent O(5)Li2NbTe trigonal pyramids and corners with four equivalent O(6)Li2Te2 trigonal pyramids. is represented by the CIF card [CIF]
data_Li4Nb(TeO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.935
_cell_length_b   5.052
_cell_length_c   5.355
_cell_angle_alpha   89.564
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   241.706
_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  0.311  0.000  0.000  1.0
  Li  Li1  1  0.169  0.500  0.000  1.0
  Li  Li2  1  0.693  0.000  0.500  1.0
  Li  Li3  1  0.801  0.500  0.500  1.0
  Nb  Nb4  1  0.898  0.000  0.000  1.0
  Te  Te5  1  0.593  0.500  0.000  1.0
  Te  Te6  1  0.083  0.000  0.500  1.0
  Te  Te7  1  0.397  0.500  0.500  1.0
  O  O8  1  0.742  0.263  0.853  1.0
  O  O9  1  0.432  0.286  0.847  1.0
  O  O10  1  0.063  0.210  0.829  1.0
  O  O11  1  0.584  0.699  0.685  1.0
  O  O12  1  0.901  0.803  0.675  1.0
  O  O13  1  0.236  0.765  0.671  1.0
  O  O14  1  0.236  0.235  0.329  1.0
  O  O15  1  0.901  0.197  0.325  1.0
  O  O16  1  0.584  0.301  0.315  1.0
  O  O17  1  0.063  0.790  0.171  1.0
  O  O18  1  0.432  0.714  0.153  1.0
  O  O19  1  0.742  0.737  0.147  1.0
[/CIF]
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The material structure described by Li4Nb(TeO4)3 is Ilmenite-derived structured and crystallizes in the monoclinic P2 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(6) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(6) atoms. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent Te(3)O6 octahedra, corners with four equivalent Te(1)O6 octahedra,  an edgeedge with one Te(2)O6 octahedra, and edges with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-61°. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms. Nb(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form NbO6 octahedra that share corners with two equivalent Te(1)O6 octahedra, edges with two equivalent Te(2)O6 octahedra, and edges with two equivalent Li(3)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form TeO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Li(3)O6 pentagonal pyramids, and edges with two equivalent Te(3)O6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the second Te site, Te(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form TeO6 octahedra that share corners with two equivalent Te(3)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, and  an edgeedge with one Li(3)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 52°. In the third Te site, Te(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form TeO6 octahedra that share corners with two equivalent Te(2)O6 octahedra, corners with two equivalent Li(3)O6 pentagonal pyramids, and edges with two equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Nb(1), and one Te(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Te(1), and one Te(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(2), one Nb(1), and one Te(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Te(1), and one Te(3) atom. In the fifth O site, O(5) is bonded to one Li(3), one Li(4), one Nb(1), and one Te(2) atom to form distorted OLi2NbTe trigonal pyramids that share corners with two equivalent O(5)Li2NbTe trigonal pyramids, corners with two equivalent O(6)Li2Te2 trigonal pyramids, and  an edgeedge with one O(5)Li2NbTe trigonal pyramid. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Te(2), and one Te(3) atom to form distorted OLi2Te2 trigonal pyramids that share corners with two equivalent O(5)Li2NbTe trigonal pyramids and corners with four equivalent O(6)Li2Te2 trigonal pyramids. is represented by the CIF card [CIF]
data_Li4Nb(TeO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.935
_cell_length_b   5.052
_cell_length_c   5.355
_cell_angle_alpha   89.564
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   241.706
_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  0.311  0.000  0.000  1.0
  Li  Li1  1  0.169  0.500  0.000  1.0
  Li  Li2  1  0.693  0.000  0.500  1.0
  Li  Li3  1  0.801  0.500  0.500  1.0
  Nb  Nb4  1  0.898  0.000  0.000  1.0
  Te  Te5  1  0.593  0.500  0.000  1.0
  Te  Te6  1  0.083  0.000  0.500  1.0
  Te  Te7  1  0.397  0.500  0.500  1.0
  O  O8  1  0.742  0.263  0.853  1.0
  O  O9  1  0.432  0.286  0.847  1.0
  O  O10  1  0.063  0.210  0.829  1.0
  O  O11  1  0.584  0.699  0.685  1.0
  O  O12  1  0.901  0.803  0.675  1.0
  O  O13  1  0.236  0.765  0.671  1.0
  O  O14  1  0.236  0.235  0.329  1.0
  O  O15  1  0.901  0.197  0.325  1.0
  O  O16  1  0.584  0.301  0.315  1.0
  O  O17  1  0.063  0.790  0.171  1.0
  O  O18  1  0.432  0.714  0.153  1.0
  O  O19  1  0.742  0.737  0.147  1.0
[/CIF]
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