The material structure described by LiNb(TeO4)3 crystallizes in the monoclinic P2 space group. Li(1) 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 and edges with two equivalent Te(3)O6 octahedra. The corner-sharing octahedral tilt angles are 39°. 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 and edges with two equivalent Te(2)O6 octahedra. The corner-sharing octahedral tilt angles are 39°. In the second Te site, Te(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form a mixture of corner and edge-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 44°. In the third Te site, Te(3) 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(2)O6 octahedra and edges with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Nb(1), and one Te(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one Te(1) and one Te(2) atom. In the third O site, O(3) is bonded in a water-like geometry to one Nb(1) and one Te(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Te(1), and one Te(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Nb(1), and one Te(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Te(2) and one Te(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiNb(TeO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.534
_cell_length_b   5.004
_cell_length_c   5.292
_cell_angle_alpha   88.979
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   225.957
_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  0.801  0.500  0.500  1.0
  Nb  Nb1  1  0.898  0.000  0.000  1.0
  Te  Te2  1  0.577  0.500  0.000  1.0
  Te  Te3  1  0.395  0.500  0.500  1.0
  Te  Te4  1  0.087  0.000  0.500  1.0
  O  O5  1  0.740  0.267  0.878  1.0
  O  O6  1  0.416  0.290  0.817  1.0
  O  O7  1  0.067  0.198  0.804  1.0
  O  O8  1  0.568  0.702  0.677  1.0
  O  O9  1  0.924  0.785  0.677  1.0
  O  O10  1  0.247  0.751  0.638  1.0
  O  O11  1  0.247  0.249  0.362  1.0
  O  O12  1  0.924  0.215  0.323  1.0
  O  O13  1  0.568  0.298  0.323  1.0
  O  O14  1  0.067  0.802  0.196  1.0
  O  O15  1  0.416  0.710  0.183  1.0
  O  O16  1  0.740  0.733  0.122  1.0
[/CIF]
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The material structure described by LiNb(TeO4)3 crystallizes in the monoclinic P2 space group. Li(1) 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 and edges with two equivalent Te(3)O6 octahedra. The corner-sharing octahedral tilt angles are 39°. 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 and edges with two equivalent Te(2)O6 octahedra. The corner-sharing octahedral tilt angles are 39°. In the second Te site, Te(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form a mixture of corner and edge-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 44°. In the third Te site, Te(3) 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(2)O6 octahedra and edges with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Nb(1), and one Te(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one Te(1) and one Te(2) atom. In the third O site, O(3) is bonded in a water-like geometry to one Nb(1) and one Te(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Te(1), and one Te(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Nb(1), and one Te(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Te(2) and one Te(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiNb(TeO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.534
_cell_length_b   5.004
_cell_length_c   5.292
_cell_angle_alpha   88.979
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   225.957
_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  0.801  0.500  0.500  1.0
  Nb  Nb1  1  0.898  0.000  0.000  1.0
  Te  Te2  1  0.577  0.500  0.000  1.0
  Te  Te3  1  0.395  0.500  0.500  1.0
  Te  Te4  1  0.087  0.000  0.500  1.0
  O  O5  1  0.740  0.267  0.878  1.0
  O  O6  1  0.416  0.290  0.817  1.0
  O  O7  1  0.067  0.198  0.804  1.0
  O  O8  1  0.568  0.702  0.677  1.0
  O  O9  1  0.924  0.785  0.677  1.0
  O  O10  1  0.247  0.751  0.638  1.0
  O  O11  1  0.247  0.249  0.362  1.0
  O  O12  1  0.924  0.215  0.323  1.0
  O  O13  1  0.568  0.298  0.323  1.0
  O  O14  1  0.067  0.802  0.196  1.0
  O  O15  1  0.416  0.710  0.183  1.0
  O  O16  1  0.740  0.733  0.122  1.0
[/CIF]
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