The material described by LiNb(TeO4)3 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 6-coordinate geometry to one O(10), one O(2), one O(5), one O(6), one O(8), and one O(9) 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(2)O6 octahedra and corners with four equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-40°. There are three inequivalent Te sites. In the first Te site, Te(1) 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 32-40°. In the second Te site, Te(2) 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 32-39°. 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 38-40°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Te(2) and one Te(3) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Nb(1), and one Te(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one Te(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Te(2) and one Te(3) 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(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Te(1), and one Te(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Te(1) and one Te(3) atom. In the eighth O site, O(8) is bonded in a T-shaped geometry to one Li(1), one Nb(1), and one Te(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one Te(2), and one Te(3) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Li(1), one Nb(1), and one Te(1) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Nb(1) and one Te(2) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Te(2) and one Te(3) atom. is represented by the CIF file [CIF]
data_LiNb(TeO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.156
_cell_length_b   5.377
_cell_length_c   7.459
_cell_angle_alpha   86.948
_cell_angle_beta   89.995
_cell_angle_gamma   89.922
_symmetry_Int_Tables_number   1
_cell_volume   206.507
_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  0.002  0.461  0.227  1.0
  Nb  Nb1  1  0.997  0.008  0.995  1.0
  Te  Te2  1  0.496  0.509  0.999  1.0
  Te  Te3  1  1.000  0.003  0.504  1.0
  Te  Te4  1  0.502  0.507  0.507  1.0
  O  O5  1  0.689  0.197  0.571  1.0
  O  O6  1  0.893  0.015  0.260  1.0
  O  O7  1  0.685  0.812  0.952  1.0
  O  O8  1  0.814  0.692  0.568  1.0
  O  O9  1  0.194  0.691  0.066  1.0
  O  O10  1  0.629  0.509  0.257  1.0
  O  O11  1  0.370  0.508  0.751  1.0
  O  O12  1  0.806  0.327  0.957  1.0
  O  O13  1  0.190  0.318  0.438  1.0
  O  O14  1  0.306  0.211  0.060  1.0
  O  O15  1  0.118  0.009  0.745  1.0
  O  O16  1  0.308  0.810  0.435  1.0
[/CIF]
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The material described by LiNb(TeO4)3 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 6-coordinate geometry to one O(10), one O(2), one O(5), one O(6), one O(8), and one O(9) 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(2)O6 octahedra and corners with four equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-40°. There are three inequivalent Te sites. In the first Te site, Te(1) 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 32-40°. In the second Te site, Te(2) 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 32-39°. 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 38-40°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Te(2) and one Te(3) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Nb(1), and one Te(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one Te(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Te(2) and one Te(3) 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(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Te(1), and one Te(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Te(1) and one Te(3) atom. In the eighth O site, O(8) is bonded in a T-shaped geometry to one Li(1), one Nb(1), and one Te(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one Te(2), and one Te(3) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Li(1), one Nb(1), and one Te(1) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Nb(1) and one Te(2) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Te(2) and one Te(3) atom. is represented by the CIF file [CIF]
data_LiNb(TeO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.156
_cell_length_b   5.377
_cell_length_c   7.459
_cell_angle_alpha   86.948
_cell_angle_beta   89.995
_cell_angle_gamma   89.922
_symmetry_Int_Tables_number   1
_cell_volume   206.507
_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  0.002  0.461  0.227  1.0
  Nb  Nb1  1  0.997  0.008  0.995  1.0
  Te  Te2  1  0.496  0.509  0.999  1.0
  Te  Te3  1  1.000  0.003  0.504  1.0
  Te  Te4  1  0.502  0.507  0.507  1.0
  O  O5  1  0.689  0.197  0.571  1.0
  O  O6  1  0.893  0.015  0.260  1.0
  O  O7  1  0.685  0.812  0.952  1.0
  O  O8  1  0.814  0.692  0.568  1.0
  O  O9  1  0.194  0.691  0.066  1.0
  O  O10  1  0.629  0.509  0.257  1.0
  O  O11  1  0.370  0.508  0.751  1.0
  O  O12  1  0.806  0.327  0.957  1.0
  O  O13  1  0.190  0.318  0.438  1.0
  O  O14  1  0.306  0.211  0.060  1.0
  O  O15  1  0.118  0.009  0.745  1.0
  O  O16  1  0.308  0.810  0.435  1.0
[/CIF]
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