The material structure described by LiNbO3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal planar geometry to one O(2), one O(23), one O(3), one O(4), and one O(7) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(10), one O(13), one O(5), one O(6), one O(8), and one O(9) atom. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(7), and one O(8) atom. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(14), one O(15), one O(16), and one O(19) atom. In the fifth Li site, Li(5) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(14), one O(19), one O(6), and one O(9) atom. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to one O(17), one O(18), one O(20), one O(21), one O(22), and one O(24) atom. In the seventh Li site, Li(7) is bonded in a 6-coordinate geometry to one O(12), one O(15), one O(16), one O(17), one O(20), and one O(24) atom. In the eighth Li site, Li(8) is bonded in a 6-coordinate geometry to one O(18), one O(2), one O(21), one O(22), one O(23), and one O(7) atom. There are eight inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(18), one O(2), one O(22), one O(23), one O(3), and one O(7) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 36-41°. In the second Nb site, Nb(2) is bonded to one O(1), one O(13), one O(4), one O(5), one O(8), and one O(9) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 35-40°. In the third Nb site, Nb(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 35-40°. In the fourth Nb site, Nb(4) is bonded to one O(10), one O(11), one O(14), one O(15), one O(19), and one O(6) atom to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 40-41°. In the fifth Nb site, Nb(5) is bonded to one O(10), one O(11), one O(13), one O(6), one O(8), and one O(9) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 39-41°. In the sixth Nb site, Nb(6) is bonded to one O(12), one O(16), one O(17), one O(20), one O(21), and one O(24) atom to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 40-41°. In the seventh Nb site, Nb(7) is bonded to one O(12), one O(14), one O(15), one O(16), one O(17), and one O(19) atom to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 40-41°. In the eighth Nb site, Nb(8) is bonded to one O(18), one O(20), one O(21), one O(22), one O(23), and one O(24) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 40-41°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(3), one Nb(2), and one Nb(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(8), one Nb(1), and one Nb(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Nb(1), and one Nb(3) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Nb(2), and one Nb(3) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Nb(2), and one Nb(3) atom. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(5), one Nb(4), and one Nb(5) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Li(8), one Nb(1), and one Nb(3) atom. In the eighth O site, O(8) is bonded in a trigonal pyramidal geometry to one Li(2), one Li(3), one Nb(2), and one Nb(5) atom. In the ninth O site, O(9) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(5), one Nb(2), and one Nb(5) atom. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(5), one Nb(4), and one Nb(5) atom. In the eleventh O site, O(11) is bonded in a distorted see-saw-like geometry to one Li(4), one Li(5), one Nb(4), and one Nb(5) atom. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to one Li(4), one Li(7), one Nb(6), and one Nb(7) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(2), one Nb(2), and one Nb(5) atom. In the fourteenth O site, O(14) is bonded in a distorted see-saw-like geometry to one Li(4), one Li(5), one Nb(4), and one Nb(7) atom. In the fifteenth O site, O(15) is bonded in a distorted see-saw-like geometry to one Li(4), one Li(7), one Nb(4), and one Nb(7) atom. In the sixteenth O site, O(16) is bonded in a distorted see-saw-like geometry to one Li(4), one Li(7), one Nb(6), and one Nb(7) atom. In the seventeenth O site, O(17) is bonded in a distorted see-saw-like geometry to one Li(6), one Li(7), one Nb(6), and one Nb(7) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Li(6), one Li(8), one Nb(1), and one Nb(8) atom. In the nineteenth O site, O(19) is bonded in a distorted see-saw-like geometry to one Li(4), one Li(5), one Nb(4), and one Nb(7) atom. In the twentieth O site, O(20) is bonded in a distorted see-saw-like geometry to one Li(6), one Li(7), one Nb(6), and one Nb(8) atom. In the twenty-first O site, O(21) is bonded in a distorted see-saw-like geometry to one Li(6), one Li(8), one Nb(6), and one Nb(8) atom. In the twenty-second O site, O(22) is bonded in a distorted see-saw-like geometry to one Li(6), one Li(8), one Nb(1), and one Nb(8) atom. In the twenty-third O site, O(23) is bonded in a trigonal pyramidal geometry to one Li(1), one Li(8), one Nb(1), and one Nb(8) atom. In the twenty-fourth O site, O(24) is bonded in a distorted see-saw-like geometry to one Li(6), one Li(7), one Nb(6), and one Nb(8) atom. is represented by the CIF card [CIF]
data_LiNbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.231
_cell_length_b   5.582
_cell_length_c   17.459
_cell_angle_alpha   87.648
_cell_angle_beta   98.601
_cell_angle_gamma   117.858
_symmetry_Int_Tables_number   1
_cell_volume   445.409
_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  0.336  0.616  0.058  1.0
  Li  Li1  1  0.942  0.559  0.324  1.0
  Li  Li2  1  0.082  0.983  0.181  1.0
  Li  Li3  1  0.442  0.309  0.572  1.0
  Li  Li4  1  0.690  0.935  0.448  1.0
  Li  Li5  1  0.941  0.059  0.823  1.0
  Li  Li6  1  0.190  0.684  0.698  1.0
  Li  Li7  1  0.687  0.426  0.948  1.0
  Nb  Nb8  1  0.021  0.031  0.004  1.0
  Nb  Nb9  1  0.521  0.783  0.255  1.0
  Nb  Nb10  1  0.761  0.397  0.132  1.0
  Nb  Nb11  1  0.023  0.543  0.503  1.0
  Nb  Nb12  1  0.274  0.168  0.378  1.0
  Nb  Nb13  1  0.522  0.292  0.753  1.0
  Nb  Nb14  1  0.773  0.918  0.628  1.0
  Nb  Nb15  1  0.271  0.665  0.878  1.0
  O  O16  1  0.497  0.059  0.186  1.0
  O  O17  1  0.434  0.224  0.031  1.0
  O  O18  1  0.943  0.158  0.094  1.0
  O  O19  1  0.570  0.599  0.156  1.0
  O  O20  1  0.062  0.541  0.218  1.0
  O  O21  1  0.992  0.803  0.434  1.0
  O  O22  1  0.991  0.678  0.061  1.0
  O  O23  1  0.937  0.953  0.281  1.0
  O  O24  1  0.426  0.894  0.344  1.0
  O  O25  1  0.049  0.330  0.406  1.0
  O  O26  1  0.562  0.266  0.469  1.0
  O  O27  1  0.492  0.553  0.684  1.0
  O  O28  1  0.501  0.437  0.311  1.0
  O  O29  1  0.437  0.706  0.531  1.0
  O  O30  1  0.923  0.642  0.594  1.0
  O  O31  1  0.548  0.081  0.656  1.0
  O  O32  1  0.062  0.016  0.718  1.0
  O  O33  1  0.993  0.303  0.936  1.0
  O  O34  1  0.995  0.177  0.559  1.0
  O  O35  1  0.937  0.452  0.781  1.0
  O  O36  1  0.421  0.389  0.843  1.0
  O  O37  1  0.047  0.829  0.905  1.0
  O  O38  1  0.557  0.762  0.968  1.0
  O  O39  1  0.494  0.926  0.809  1.0
[/CIF]
.
The material structure described by LiNbO3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal planar geometry to one O(2), one O(23), one O(3), one O(4), and one O(7) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(10), one O(13), one O(5), one O(6), one O(8), and one O(9) atom. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(7), and one O(8) atom. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(14), one O(15), one O(16), and one O(19) atom. In the fifth Li site, Li(5) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(14), one O(19), one O(6), and one O(9) atom. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to one O(17), one O(18), one O(20), one O(21), one O(22), and one O(24) atom. In the seventh Li site, Li(7) is bonded in a 6-coordinate geometry to one O(12), one O(15), one O(16), one O(17), one O(20), and one O(24) atom. In the eighth Li site, Li(8) is bonded in a 6-coordinate geometry to one O(18), one O(2), one O(21), one O(22), one O(23), and one O(7) atom. There are eight inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(18), one O(2), one O(22), one O(23), one O(3), and one O(7) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 36-41°. In the second Nb site, Nb(2) is bonded to one O(1), one O(13), one O(4), one O(5), one O(8), and one O(9) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 35-40°. In the third Nb site, Nb(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 35-40°. In the fourth Nb site, Nb(4) is bonded to one O(10), one O(11), one O(14), one O(15), one O(19), and one O(6) atom to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 40-41°. In the fifth Nb site, Nb(5) is bonded to one O(10), one O(11), one O(13), one O(6), one O(8), and one O(9) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 39-41°. In the sixth Nb site, Nb(6) is bonded to one O(12), one O(16), one O(17), one O(20), one O(21), and one O(24) atom to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 40-41°. In the seventh Nb site, Nb(7) is bonded to one O(12), one O(14), one O(15), one O(16), one O(17), and one O(19) atom to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 40-41°. In the eighth Nb site, Nb(8) is bonded to one O(18), one O(20), one O(21), one O(22), one O(23), and one O(24) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 40-41°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(3), one Nb(2), and one Nb(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(8), one Nb(1), and one Nb(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Nb(1), and one Nb(3) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Nb(2), and one Nb(3) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Nb(2), and one Nb(3) atom. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(5), one Nb(4), and one Nb(5) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Li(8), one Nb(1), and one Nb(3) atom. In the eighth O site, O(8) is bonded in a trigonal pyramidal geometry to one Li(2), one Li(3), one Nb(2), and one Nb(5) atom. In the ninth O site, O(9) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(5), one Nb(2), and one Nb(5) atom. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(5), one Nb(4), and one Nb(5) atom. In the eleventh O site, O(11) is bonded in a distorted see-saw-like geometry to one Li(4), one Li(5), one Nb(4), and one Nb(5) atom. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to one Li(4), one Li(7), one Nb(6), and one Nb(7) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(2), one Nb(2), and one Nb(5) atom. In the fourteenth O site, O(14) is bonded in a distorted see-saw-like geometry to one Li(4), one Li(5), one Nb(4), and one Nb(7) atom. In the fifteenth O site, O(15) is bonded in a distorted see-saw-like geometry to one Li(4), one Li(7), one Nb(4), and one Nb(7) atom. In the sixteenth O site, O(16) is bonded in a distorted see-saw-like geometry to one Li(4), one Li(7), one Nb(6), and one Nb(7) atom. In the seventeenth O site, O(17) is bonded in a distorted see-saw-like geometry to one Li(6), one Li(7), one Nb(6), and one Nb(7) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Li(6), one Li(8), one Nb(1), and one Nb(8) atom. In the nineteenth O site, O(19) is bonded in a distorted see-saw-like geometry to one Li(4), one Li(5), one Nb(4), and one Nb(7) atom. In the twentieth O site, O(20) is bonded in a distorted see-saw-like geometry to one Li(6), one Li(7), one Nb(6), and one Nb(8) atom. In the twenty-first O site, O(21) is bonded in a distorted see-saw-like geometry to one Li(6), one Li(8), one Nb(6), and one Nb(8) atom. In the twenty-second O site, O(22) is bonded in a distorted see-saw-like geometry to one Li(6), one Li(8), one Nb(1), and one Nb(8) atom. In the twenty-third O site, O(23) is bonded in a trigonal pyramidal geometry to one Li(1), one Li(8), one Nb(1), and one Nb(8) atom. In the twenty-fourth O site, O(24) is bonded in a distorted see-saw-like geometry to one Li(6), one Li(7), one Nb(6), and one Nb(8) atom. is represented by the CIF card [CIF]
data_LiNbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.231
_cell_length_b   5.582
_cell_length_c   17.459
_cell_angle_alpha   87.648
_cell_angle_beta   98.601
_cell_angle_gamma   117.858
_symmetry_Int_Tables_number   1
_cell_volume   445.409
_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  0.336  0.616  0.058  1.0
  Li  Li1  1  0.942  0.559  0.324  1.0
  Li  Li2  1  0.082  0.983  0.181  1.0
  Li  Li3  1  0.442  0.309  0.572  1.0
  Li  Li4  1  0.690  0.935  0.448  1.0
  Li  Li5  1  0.941  0.059  0.823  1.0
  Li  Li6  1  0.190  0.684  0.698  1.0
  Li  Li7  1  0.687  0.426  0.948  1.0
  Nb  Nb8  1  0.021  0.031  0.004  1.0
  Nb  Nb9  1  0.521  0.783  0.255  1.0
  Nb  Nb10  1  0.761  0.397  0.132  1.0
  Nb  Nb11  1  0.023  0.543  0.503  1.0
  Nb  Nb12  1  0.274  0.168  0.378  1.0
  Nb  Nb13  1  0.522  0.292  0.753  1.0
  Nb  Nb14  1  0.773  0.918  0.628  1.0
  Nb  Nb15  1  0.271  0.665  0.878  1.0
  O  O16  1  0.497  0.059  0.186  1.0
  O  O17  1  0.434  0.224  0.031  1.0
  O  O18  1  0.943  0.158  0.094  1.0
  O  O19  1  0.570  0.599  0.156  1.0
  O  O20  1  0.062  0.541  0.218  1.0
  O  O21  1  0.992  0.803  0.434  1.0
  O  O22  1  0.991  0.678  0.061  1.0
  O  O23  1  0.937  0.953  0.281  1.0
  O  O24  1  0.426  0.894  0.344  1.0
  O  O25  1  0.049  0.330  0.406  1.0
  O  O26  1  0.562  0.266  0.469  1.0
  O  O27  1  0.492  0.553  0.684  1.0
  O  O28  1  0.501  0.437  0.311  1.0
  O  O29  1  0.437  0.706  0.531  1.0
  O  O30  1  0.923  0.642  0.594  1.0
  O  O31  1  0.548  0.081  0.656  1.0
  O  O32  1  0.062  0.016  0.718  1.0
  O  O33  1  0.993  0.303  0.936  1.0
  O  O34  1  0.995  0.177  0.559  1.0
  O  O35  1  0.937  0.452  0.781  1.0
  O  O36  1  0.421  0.389  0.843  1.0
  O  O37  1  0.047  0.829  0.905  1.0
  O  O38  1  0.557  0.762  0.968  1.0
  O  O39  1  0.494  0.926  0.809  1.0
[/CIF]
.