The material described by LiNbO3 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with four equivalent Nb(1)O6 octahedra and edges with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-26°. Nb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted NbO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with three equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-26°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(2) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded to one Li(1), one Li(2), and two equivalent Nb(1) atoms to form a mixture of distorted edge and corner-sharing OLi2Nb2 tetrahedra. is represented by the CIF file [CIF]
data_LiNbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.275
_cell_length_b   5.275
_cell_length_c   10.045
_cell_angle_alpha   88.050
_cell_angle_beta   88.050
_cell_angle_gamma   114.937
_symmetry_Int_Tables_number   1
_cell_volume   252.984
_cell_formula_units_Z   4
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  0.371  0.629  0.250  1.0
  Li  Li1  1  0.257  0.743  0.750  1.0
  Li  Li2  1  0.743  0.257  0.250  1.0
  Li  Li3  1  0.629  0.371  0.750  1.0
  Nb  Nb4  1  0.677  0.824  0.512  1.0
  Nb  Nb5  1  0.176  0.323  0.988  1.0
  Nb  Nb6  1  0.323  0.176  0.488  1.0
  Nb  Nb7  1  0.824  0.677  0.012  1.0
  O  O8  1  0.003  0.160  0.400  1.0
  O  O9  1  0.840  0.997  0.100  1.0
  O  O10  1  0.518  0.608  0.883  1.0
  O  O11  1  0.392  0.482  0.617  1.0
  O  O12  1  0.554  0.054  0.624  1.0
  O  O13  1  0.446  0.946  0.376  1.0
  O  O14  1  0.054  0.554  0.124  1.0
  O  O15  1  0.946  0.446  0.876  1.0
  O  O16  1  0.160  0.003  0.900  1.0
  O  O17  1  0.997  0.840  0.600  1.0
  O  O18  1  0.608  0.518  0.383  1.0
  O  O19  1  0.482  0.392  0.117  1.0
[/CIF]
.
The material described by LiNbO3 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with four equivalent Nb(1)O6 octahedra and edges with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-26°. Nb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted NbO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with three equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-26°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(2) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded to one Li(1), one Li(2), and two equivalent Nb(1) atoms to form a mixture of distorted edge and corner-sharing OLi2Nb2 tetrahedra. is represented by the CIF file [CIF]
data_LiNbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.275
_cell_length_b   5.275
_cell_length_c   10.045
_cell_angle_alpha   88.050
_cell_angle_beta   88.050
_cell_angle_gamma   114.937
_symmetry_Int_Tables_number   1
_cell_volume   252.984
_cell_formula_units_Z   4
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  0.371  0.629  0.250  1.0
  Li  Li1  1  0.257  0.743  0.750  1.0
  Li  Li2  1  0.743  0.257  0.250  1.0
  Li  Li3  1  0.629  0.371  0.750  1.0
  Nb  Nb4  1  0.677  0.824  0.512  1.0
  Nb  Nb5  1  0.176  0.323  0.988  1.0
  Nb  Nb6  1  0.323  0.176  0.488  1.0
  Nb  Nb7  1  0.824  0.677  0.012  1.0
  O  O8  1  0.003  0.160  0.400  1.0
  O  O9  1  0.840  0.997  0.100  1.0
  O  O10  1  0.518  0.608  0.883  1.0
  O  O11  1  0.392  0.482  0.617  1.0
  O  O12  1  0.554  0.054  0.624  1.0
  O  O13  1  0.446  0.946  0.376  1.0
  O  O14  1  0.054  0.554  0.124  1.0
  O  O15  1  0.946  0.446  0.876  1.0
  O  O16  1  0.160  0.003  0.900  1.0
  O  O17  1  0.997  0.840  0.600  1.0
  O  O18  1  0.608  0.518  0.383  1.0
  O  O19  1  0.482  0.392  0.117  1.0
[/CIF]
.