The crystal structure described by LiNbO3 crystallizes in the orthorhombic Pbcm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a trigonal planar geometry to one O(4) and two equivalent O(2) atoms. Nb(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 33-44°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(2) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded to two equivalent Li(1) and two equivalent Nb(1) atoms to form distorted corner-sharing OLi2Nb2 tetrahedra. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2) and two equivalent Nb(1) atoms. is represented by the CIF card [CIF]
data_LiNbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.302
_cell_length_b   5.569
_cell_length_c   15.149
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   447.338
_cell_formula_units_Z   8
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  0.749  0.217  0.750  1.0
  Li  Li1  1  0.745  0.250  0.000  1.0
  Li  Li2  1  0.745  0.250  0.500  1.0
  Li  Li3  1  0.749  0.283  0.250  1.0
  Li  Li4  1  0.251  0.717  0.750  1.0
  Li  Li5  1  0.255  0.750  0.000  1.0
  Li  Li6  1  0.255  0.750  0.500  1.0
  Li  Li7  1  0.251  0.783  0.250  1.0
  Nb  Nb8  1  0.243  0.235  0.625  1.0
  Nb  Nb9  1  0.243  0.235  0.875  1.0
  Nb  Nb10  1  0.243  0.265  0.375  1.0
  Nb  Nb11  1  0.243  0.265  0.125  1.0
  Nb  Nb12  1  0.757  0.735  0.625  1.0
  Nb  Nb13  1  0.757  0.735  0.875  1.0
  Nb  Nb14  1  0.757  0.765  0.375  1.0
  Nb  Nb15  1  0.757  0.765  0.125  1.0
  O  O16  1  0.566  0.041  0.155  1.0
  O  O17  1  0.566  0.041  0.345  1.0
  O  O18  1  0.936  0.078  0.595  1.0
  O  O19  1  0.936  0.078  0.905  1.0
  O  O20  1  0.135  0.192  0.250  1.0
  O  O21  1  0.370  0.250  0.000  1.0
  O  O22  1  0.370  0.250  0.500  1.0
  O  O23  1  0.135  0.308  0.750  1.0
  O  O24  1  0.936  0.422  0.095  1.0
  O  O25  1  0.936  0.422  0.405  1.0
  O  O26  1  0.566  0.459  0.655  1.0
  O  O27  1  0.566  0.459  0.845  1.0
  O  O28  1  0.434  0.541  0.155  1.0
  O  O29  1  0.434  0.541  0.345  1.0
  O  O30  1  0.064  0.578  0.595  1.0
  O  O31  1  0.064  0.578  0.905  1.0
  O  O32  1  0.865  0.692  0.250  1.0
  O  O33  1  0.630  0.750  0.000  1.0
  O  O34  1  0.630  0.750  0.500  1.0
  O  O35  1  0.865  0.808  0.750  1.0
  O  O36  1  0.064  0.922  0.405  1.0
  O  O37  1  0.064  0.922  0.095  1.0
  O  O38  1  0.434  0.959  0.655  1.0
  O  O39  1  0.434  0.959  0.845  1.0
[/CIF]
.
The crystal structure described by LiNbO3 crystallizes in the orthorhombic Pbcm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a trigonal planar geometry to one O(4) and two equivalent O(2) atoms. Nb(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 33-44°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(2) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded to two equivalent Li(1) and two equivalent Nb(1) atoms to form distorted corner-sharing OLi2Nb2 tetrahedra. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2) and two equivalent Nb(1) atoms. is represented by the CIF card [CIF]
data_LiNbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.302
_cell_length_b   5.569
_cell_length_c   15.149
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   447.338
_cell_formula_units_Z   8
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  0.749  0.217  0.750  1.0
  Li  Li1  1  0.745  0.250  0.000  1.0
  Li  Li2  1  0.745  0.250  0.500  1.0
  Li  Li3  1  0.749  0.283  0.250  1.0
  Li  Li4  1  0.251  0.717  0.750  1.0
  Li  Li5  1  0.255  0.750  0.000  1.0
  Li  Li6  1  0.255  0.750  0.500  1.0
  Li  Li7  1  0.251  0.783  0.250  1.0
  Nb  Nb8  1  0.243  0.235  0.625  1.0
  Nb  Nb9  1  0.243  0.235  0.875  1.0
  Nb  Nb10  1  0.243  0.265  0.375  1.0
  Nb  Nb11  1  0.243  0.265  0.125  1.0
  Nb  Nb12  1  0.757  0.735  0.625  1.0
  Nb  Nb13  1  0.757  0.735  0.875  1.0
  Nb  Nb14  1  0.757  0.765  0.375  1.0
  Nb  Nb15  1  0.757  0.765  0.125  1.0
  O  O16  1  0.566  0.041  0.155  1.0
  O  O17  1  0.566  0.041  0.345  1.0
  O  O18  1  0.936  0.078  0.595  1.0
  O  O19  1  0.936  0.078  0.905  1.0
  O  O20  1  0.135  0.192  0.250  1.0
  O  O21  1  0.370  0.250  0.000  1.0
  O  O22  1  0.370  0.250  0.500  1.0
  O  O23  1  0.135  0.308  0.750  1.0
  O  O24  1  0.936  0.422  0.095  1.0
  O  O25  1  0.936  0.422  0.405  1.0
  O  O26  1  0.566  0.459  0.655  1.0
  O  O27  1  0.566  0.459  0.845  1.0
  O  O28  1  0.434  0.541  0.155  1.0
  O  O29  1  0.434  0.541  0.345  1.0
  O  O30  1  0.064  0.578  0.595  1.0
  O  O31  1  0.064  0.578  0.905  1.0
  O  O32  1  0.865  0.692  0.250  1.0
  O  O33  1  0.630  0.750  0.000  1.0
  O  O34  1  0.630  0.750  0.500  1.0
  O  O35  1  0.865  0.808  0.750  1.0
  O  O36  1  0.064  0.922  0.405  1.0
  O  O37  1  0.064  0.922  0.095  1.0
  O  O38  1  0.434  0.959  0.655  1.0
  O  O39  1  0.434  0.959  0.845  1.0
[/CIF]
.