The compound described by K3BiSe3 crystallizes in the cubic P2_13 space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to six equivalent Se(1) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to six equivalent Se(1) atoms. In the third K site, K(3) is bonded in a 6-coordinate geometry to six equivalent Se(1) atoms. Bi(1) is bonded in a 3-coordinate geometry to three equivalent Se(1) atoms. Se(1) is bonded to two equivalent K(1), two equivalent K(2), two equivalent K(3), and one Bi(1) atom to form a mixture of distorted corner, edge, and face-sharing SeK6Bi pentagonal bipyramids. is represented by the CIF card [CIF]
data_K3BiSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.824
_cell_length_b   9.824
_cell_length_c   9.824
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   948.085
_cell_formula_units_Z   4
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  0.322  0.322  0.322  1.0
  K  K1  1  0.178  0.678  0.822  1.0
  K  K2  1  0.822  0.178  0.678  1.0
  K  K3  1  0.678  0.822  0.178  1.0
  K  K4  1  0.573  0.573  0.573  1.0
  K  K5  1  0.927  0.427  0.073  1.0
  K  K6  1  0.073  0.927  0.427  1.0
  K  K7  1  0.427  0.073  0.927  1.0
  K  K8  1  0.814  0.814  0.814  1.0
  K  K9  1  0.686  0.186  0.314  1.0
  K  K10  1  0.314  0.686  0.186  1.0
  K  K11  1  0.186  0.314  0.686  1.0
  Bi  Bi12  1  0.965  0.535  0.465  1.0
  Bi  Bi13  1  0.465  0.965  0.535  1.0
  Bi  Bi14  1  0.035  0.035  0.035  1.0
  Bi  Bi15  1  0.535  0.465  0.965  1.0
  Se  Se16  1  0.775  0.111  0.001  1.0
  Se  Se17  1  0.725  0.889  0.501  1.0
  Se  Se18  1  0.275  0.389  0.999  1.0
  Se  Se19  1  0.111  0.001  0.775  1.0
  Se  Se20  1  0.225  0.611  0.499  1.0
  Se  Se21  1  0.499  0.225  0.611  1.0
  Se  Se22  1  0.611  0.499  0.225  1.0
  Se  Se23  1  0.889  0.501  0.725  1.0
  Se  Se24  1  0.999  0.275  0.389  1.0
  Se  Se25  1  0.389  0.999  0.275  1.0
  Se  Se26  1  0.001  0.775  0.111  1.0
  Se  Se27  1  0.501  0.725  0.889  1.0
[/CIF]
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The compound described by K3BiSe3 crystallizes in the cubic P2_13 space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to six equivalent Se(1) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to six equivalent Se(1) atoms. In the third K site, K(3) is bonded in a 6-coordinate geometry to six equivalent Se(1) atoms. Bi(1) is bonded in a 3-coordinate geometry to three equivalent Se(1) atoms. Se(1) is bonded to two equivalent K(1), two equivalent K(2), two equivalent K(3), and one Bi(1) atom to form a mixture of distorted corner, edge, and face-sharing SeK6Bi pentagonal bipyramids. is represented by the CIF card [CIF]
data_K3BiSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.824
_cell_length_b   9.824
_cell_length_c   9.824
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   948.085
_cell_formula_units_Z   4
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  0.322  0.322  0.322  1.0
  K  K1  1  0.178  0.678  0.822  1.0
  K  K2  1  0.822  0.178  0.678  1.0
  K  K3  1  0.678  0.822  0.178  1.0
  K  K4  1  0.573  0.573  0.573  1.0
  K  K5  1  0.927  0.427  0.073  1.0
  K  K6  1  0.073  0.927  0.427  1.0
  K  K7  1  0.427  0.073  0.927  1.0
  K  K8  1  0.814  0.814  0.814  1.0
  K  K9  1  0.686  0.186  0.314  1.0
  K  K10  1  0.314  0.686  0.186  1.0
  K  K11  1  0.186  0.314  0.686  1.0
  Bi  Bi12  1  0.965  0.535  0.465  1.0
  Bi  Bi13  1  0.465  0.965  0.535  1.0
  Bi  Bi14  1  0.035  0.035  0.035  1.0
  Bi  Bi15  1  0.535  0.465  0.965  1.0
  Se  Se16  1  0.775  0.111  0.001  1.0
  Se  Se17  1  0.725  0.889  0.501  1.0
  Se  Se18  1  0.275  0.389  0.999  1.0
  Se  Se19  1  0.111  0.001  0.775  1.0
  Se  Se20  1  0.225  0.611  0.499  1.0
  Se  Se21  1  0.499  0.225  0.611  1.0
  Se  Se22  1  0.611  0.499  0.225  1.0
  Se  Se23  1  0.889  0.501  0.725  1.0
  Se  Se24  1  0.999  0.275  0.389  1.0
  Se  Se25  1  0.389  0.999  0.275  1.0
  Se  Se26  1  0.001  0.775  0.111  1.0
  Se  Se27  1  0.501  0.725  0.889  1.0
[/CIF]
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