The compound described by Li2NbO3 is Caswellsilverite-like 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 to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with five equivalent Li(2)O6 octahedra, and edges with five equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with five equivalent Li(1)O6 octahedra, and edges with five equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. Nb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NbO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with five equivalent Li(1)O6 octahedra, and edges with five equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Nb(1) atoms to form a mixture of edge and corner-sharing OLi4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Nb(1) atoms to form a mixture of edge and corner-sharing OLi4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. is represented by the CIF card [CIF]
data_Li2NbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.184
_cell_length_b   5.184
_cell_length_c   5.205
_cell_angle_alpha   78.786
_cell_angle_beta   78.786
_cell_angle_gamma   117.387
_symmetry_Int_Tables_number   1
_cell_volume   115.173
_cell_formula_units_Z   2
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  0.737  0.263  0.750  1.0
  Li  Li1  1  0.420  0.580  0.750  1.0
  Li  Li2  1  0.580  0.420  0.250  1.0
  Li  Li3  1  0.263  0.737  0.250  1.0
  Nb  Nb4  1  0.084  0.916  0.750  1.0
  Nb  Nb5  1  0.916  0.084  0.250  1.0
  O  O6  1  0.840  0.679  0.504  1.0
  O  O7  1  0.679  0.840  0.004  1.0
  O  O8  1  0.000  0.500  0.000  1.0
  O  O9  1  0.321  0.160  0.996  1.0
  O  O10  1  0.500  0.000  0.500  1.0
  O  O11  1  0.160  0.321  0.496  1.0
[/CIF]
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The compound described by Li2NbO3 is Caswellsilverite-like 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 to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with five equivalent Li(2)O6 octahedra, and edges with five equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with five equivalent Li(1)O6 octahedra, and edges with five equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. Nb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NbO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with five equivalent Li(1)O6 octahedra, and edges with five equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Nb(1) atoms to form a mixture of edge and corner-sharing OLi4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Nb(1) atoms to form a mixture of edge and corner-sharing OLi4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. is represented by the CIF card [CIF]
data_Li2NbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.184
_cell_length_b   5.184
_cell_length_c   5.205
_cell_angle_alpha   78.786
_cell_angle_beta   78.786
_cell_angle_gamma   117.387
_symmetry_Int_Tables_number   1
_cell_volume   115.173
_cell_formula_units_Z   2
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  0.737  0.263  0.750  1.0
  Li  Li1  1  0.420  0.580  0.750  1.0
  Li  Li2  1  0.580  0.420  0.250  1.0
  Li  Li3  1  0.263  0.737  0.250  1.0
  Nb  Nb4  1  0.084  0.916  0.750  1.0
  Nb  Nb5  1  0.916  0.084  0.250  1.0
  O  O6  1  0.840  0.679  0.504  1.0
  O  O7  1  0.679  0.840  0.004  1.0
  O  O8  1  0.000  0.500  0.000  1.0
  O  O9  1  0.321  0.160  0.996  1.0
  O  O10  1  0.500  0.000  0.500  1.0
  O  O11  1  0.160  0.321  0.496  1.0
[/CIF]
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