The crystal structure described by K3SbSe4 crystallizes in the trigonal R3c space group. K(1) is bonded in a 6-coordinate geometry to one Se(2) and five equivalent Se(1) atoms. Sb(1) is bonded in a tetrahedral geometry to one Se(2) and three equivalent Se(1) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to five equivalent K(1) and one Sb(1) atom. In the second Se site, Se(2) is bonded in a trigonal pyramidal geometry to three equivalent K(1) and one Sb(1) atom. is represented by the CIF file [CIF]
data_K3SbSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.061
_cell_length_b   8.061
_cell_length_c   8.061
_cell_angle_alpha   92.148
_cell_angle_beta   92.148
_cell_angle_gamma   92.148
_symmetry_Int_Tables_number   1
_cell_volume   522.712
_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  0.455  0.525  0.001  1.0
  K  K1  1  0.001  0.455  0.525  1.0
  K  K2  1  0.525  0.001  0.455  1.0
  K  K3  1  0.025  0.955  0.501  1.0
  K  K4  1  0.501  0.025  0.955  1.0
  K  K5  1  0.955  0.501  0.025  1.0
  Sb  Sb6  1  0.002  0.002  0.002  1.0
  Sb  Sb7  1  0.502  0.502  0.502  1.0
  Se  Se8  1  0.200  0.828  0.160  1.0
  Se  Se9  1  0.317  0.317  0.317  1.0
  Se  Se10  1  0.328  0.700  0.660  1.0
  Se  Se11  1  0.160  0.200  0.828  1.0
  Se  Se12  1  0.828  0.160  0.200  1.0
  Se  Se13  1  0.700  0.660  0.328  1.0
  Se  Se14  1  0.660  0.328  0.700  1.0
  Se  Se15  1  0.817  0.817  0.817  1.0
[/CIF]
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The crystal structure described by K3SbSe4 crystallizes in the trigonal R3c space group. K(1) is bonded in a 6-coordinate geometry to one Se(2) and five equivalent Se(1) atoms. Sb(1) is bonded in a tetrahedral geometry to one Se(2) and three equivalent Se(1) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to five equivalent K(1) and one Sb(1) atom. In the second Se site, Se(2) is bonded in a trigonal pyramidal geometry to three equivalent K(1) and one Sb(1) atom. is represented by the CIF file [CIF]
data_K3SbSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.061
_cell_length_b   8.061
_cell_length_c   8.061
_cell_angle_alpha   92.148
_cell_angle_beta   92.148
_cell_angle_gamma   92.148
_symmetry_Int_Tables_number   1
_cell_volume   522.712
_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  0.455  0.525  0.001  1.0
  K  K1  1  0.001  0.455  0.525  1.0
  K  K2  1  0.525  0.001  0.455  1.0
  K  K3  1  0.025  0.955  0.501  1.0
  K  K4  1  0.501  0.025  0.955  1.0
  K  K5  1  0.955  0.501  0.025  1.0
  Sb  Sb6  1  0.002  0.002  0.002  1.0
  Sb  Sb7  1  0.502  0.502  0.502  1.0
  Se  Se8  1  0.200  0.828  0.160  1.0
  Se  Se9  1  0.317  0.317  0.317  1.0
  Se  Se10  1  0.328  0.700  0.660  1.0
  Se  Se11  1  0.160  0.200  0.828  1.0
  Se  Se12  1  0.828  0.160  0.200  1.0
  Se  Se13  1  0.700  0.660  0.328  1.0
  Se  Se14  1  0.660  0.328  0.700  1.0
  Se  Se15  1  0.817  0.817  0.817  1.0
[/CIF]
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