The structure described by Li3NbO4 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm 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 six equivalent Li(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Nb(1)O6 octahedra, and edges with eight equivalent Li(1)O6 octahedra. The corner-sharing octahedra are not tilted. Nb(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NbO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with eight equivalent Li(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), four equivalent Li(1), and one Nb(1) atom to form OLi5Nb octahedra that share corners with six equivalent O(1)Li5Nb octahedra, edges with four equivalent O(1)Li5Nb octahedra, and edges with eight equivalent O(2)Li4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. 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 OLi4Nb2 octahedra that share corners with six equivalent O(2)Li4Nb2 octahedra, edges with four equivalent O(2)Li4Nb2 octahedra, and edges with eight equivalent O(1)Li5Nb octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3NbO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.214
_cell_length_b   5.214
_cell_length_c   5.214
_cell_angle_alpha   132.898
_cell_angle_beta   132.898
_cell_angle_gamma   68.814
_symmetry_Int_Tables_number   1
_cell_volume   74.680
_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  0.250  0.750  0.500  1.0
  Li  Li1  1  0.750  0.250  0.500  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Nb  Nb3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.775  0.775  0.000  1.0
  O  O5  1  0.225  0.225  0.000  1.0
  O  O6  1  0.000  0.500  0.500  1.0
  O  O7  1  0.500  0.000  0.500  1.0
[/CIF]
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The structure described by Li3NbO4 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm 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 six equivalent Li(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Nb(1)O6 octahedra, and edges with eight equivalent Li(1)O6 octahedra. The corner-sharing octahedra are not tilted. Nb(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NbO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with eight equivalent Li(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), four equivalent Li(1), and one Nb(1) atom to form OLi5Nb octahedra that share corners with six equivalent O(1)Li5Nb octahedra, edges with four equivalent O(1)Li5Nb octahedra, and edges with eight equivalent O(2)Li4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. 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 OLi4Nb2 octahedra that share corners with six equivalent O(2)Li4Nb2 octahedra, edges with four equivalent O(2)Li4Nb2 octahedra, and edges with eight equivalent O(1)Li5Nb octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3NbO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.214
_cell_length_b   5.214
_cell_length_c   5.214
_cell_angle_alpha   132.898
_cell_angle_beta   132.898
_cell_angle_gamma   68.814
_symmetry_Int_Tables_number   1
_cell_volume   74.680
_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  0.250  0.750  0.500  1.0
  Li  Li1  1  0.750  0.250  0.500  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Nb  Nb3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.775  0.775  0.000  1.0
  O  O5  1  0.225  0.225  0.000  1.0
  O  O6  1  0.000  0.500  0.500  1.0
  O  O7  1  0.500  0.000  0.500  1.0
[/CIF]
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