The crystal structure described by LiNbSe2 is Caswellsilverite-like structured and crystallizes in the hexagonal P6_3/mmc space group. Li(1) is bonded to six equivalent Se(1) atoms to form LiSe6 octahedra that share corners with twelve equivalent Nb(1)Se6 pentagonal pyramids, edges with six equivalent Li(1)Se6 octahedra, and faces with two equivalent Nb(1)Se6 pentagonal pyramids. Nb(1) is bonded to six equivalent Se(1) atoms to form distorted NbSe6 pentagonal pyramids that share corners with twelve equivalent Li(1)Se6 octahedra, edges with six equivalent Nb(1)Se6 pentagonal pyramids, and faces with two equivalent Li(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 45°. Se(1) is bonded to three equivalent Li(1) and three equivalent Nb(1) atoms to form a mixture of distorted face, corner, and edge-sharing SeLi3Nb3 pentagonal pyramids. is represented by the CIF file [CIF]
data_LiNbSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.533
_cell_length_b   3.533
_cell_length_c   13.542
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   146.416
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Nb  Nb2  1  0.000  0.000  0.750  1.0
  Nb  Nb3  1  0.000  0.000  0.250  1.0
  Se  Se4  1  0.667  0.333  0.873  1.0
  Se  Se5  1  0.333  0.667  0.127  1.0
  Se  Se6  1  0.333  0.667  0.373  1.0
  Se  Se7  1  0.667  0.333  0.627  1.0
[/CIF]
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The crystal structure described by LiNbSe2 is Caswellsilverite-like structured and crystallizes in the hexagonal P6_3/mmc space group. Li(1) is bonded to six equivalent Se(1) atoms to form LiSe6 octahedra that share corners with twelve equivalent Nb(1)Se6 pentagonal pyramids, edges with six equivalent Li(1)Se6 octahedra, and faces with two equivalent Nb(1)Se6 pentagonal pyramids. Nb(1) is bonded to six equivalent Se(1) atoms to form distorted NbSe6 pentagonal pyramids that share corners with twelve equivalent Li(1)Se6 octahedra, edges with six equivalent Nb(1)Se6 pentagonal pyramids, and faces with two equivalent Li(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 45°. Se(1) is bonded to three equivalent Li(1) and three equivalent Nb(1) atoms to form a mixture of distorted face, corner, and edge-sharing SeLi3Nb3 pentagonal pyramids. is represented by the CIF file [CIF]
data_LiNbSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.533
_cell_length_b   3.533
_cell_length_c   13.542
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   146.416
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Nb  Nb2  1  0.000  0.000  0.750  1.0
  Nb  Nb3  1  0.000  0.000  0.250  1.0
  Se  Se4  1  0.667  0.333  0.873  1.0
  Se  Se5  1  0.333  0.667  0.127  1.0
  Se  Se6  1  0.333  0.667  0.373  1.0
  Se  Se7  1  0.667  0.333  0.627  1.0
[/CIF]
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