The structure described by KNbSe2 is Tungsten Carbide-derived structured and crystallizes in the hexagonal P6_3/mmc space group. K(1) is bonded in a 6-coordinate geometry to six equivalent Se(1) atoms. Nb(1) is bonded to six equivalent Se(1) atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. Se(1) is bonded to three equivalent K(1) and three equivalent Nb(1) atoms to form a mixture of distorted edge, face, and corner-sharing SeK3Nb3 pentagonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_KNbSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.637
_cell_length_b   3.637
_cell_length_c   16.368
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   187.513
_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
  K  K0  1  0.000  0.000  0.000  1.0
  K  K1  1  0.000  0.000  0.500  1.0
  Nb  Nb2  1  0.000  0.000  0.250  1.0
  Nb  Nb3  1  0.000  0.000  0.750  1.0
  Se  Se4  1  0.333  0.667  0.150  1.0
  Se  Se5  1  0.333  0.667  0.350  1.0
  Se  Se6  1  0.667  0.333  0.650  1.0
  Se  Se7  1  0.667  0.333  0.850  1.0
[/CIF]
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The structure described by KNbSe2 is Tungsten Carbide-derived structured and crystallizes in the hexagonal P6_3/mmc space group. K(1) is bonded in a 6-coordinate geometry to six equivalent Se(1) atoms. Nb(1) is bonded to six equivalent Se(1) atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. Se(1) is bonded to three equivalent K(1) and three equivalent Nb(1) atoms to form a mixture of distorted edge, face, and corner-sharing SeK3Nb3 pentagonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_KNbSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.637
_cell_length_b   3.637
_cell_length_c   16.368
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   187.513
_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
  K  K0  1  0.000  0.000  0.000  1.0
  K  K1  1  0.000  0.000  0.500  1.0
  Nb  Nb2  1  0.000  0.000  0.250  1.0
  Nb  Nb3  1  0.000  0.000  0.750  1.0
  Se  Se4  1  0.333  0.667  0.150  1.0
  Se  Se5  1  0.333  0.667  0.350  1.0
  Se  Se6  1  0.667  0.333  0.650  1.0
  Se  Se7  1  0.667  0.333  0.850  1.0
[/CIF]
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