The material structure described by KBiSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. K(1) is bonded to six Se(1,1) atoms to form KSe6 octahedra that share corners with two equivalent Bi(1)Se6 octahedra, corners with four equivalent K(1)Se6 octahedra, edges with four equivalent K(1)Se6 octahedra, and edges with eight equivalent Bi(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. Bi(1) is bonded to six equivalent Se(1) atoms to form BiSe6 octahedra that share corners with two equivalent K(1)Se6 octahedra, corners with four equivalent Bi(1)Se6 octahedra, edges with four equivalent Bi(1)Se6 octahedra, and edges with eight equivalent K(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent K(1) and three equivalent Bi(1) atoms to form a mixture of corner and edge-sharing SeK3Bi3 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the second Se site, Se(1) is bonded to three equivalent K(1) and three equivalent Bi(1) atoms to form a mixture of corner and edge-sharing SeK3Bi3 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. is represented by the Crystallographic Information File (CIF) [CIF]
data_KBiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.777
_cell_length_b   7.777
_cell_length_c   7.777
_cell_angle_alpha   133.216
_cell_angle_beta   133.216
_cell_angle_gamma   68.315
_symmetry_Int_Tables_number   1
_cell_volume   245.418
_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  0.750  0.250  0.500  1.0
  Bi  Bi2  1  0.500  0.500  0.000  1.0
  Bi  Bi3  1  0.250  0.750  0.500  1.0
  Se  Se4  1  0.728  0.728  0.000  1.0
  Se  Se5  1  0.478  0.978  0.500  1.0
  Se  Se6  1  0.272  0.272  0.000  1.0
  Se  Se7  1  0.022  0.522  0.500  1.0
[/CIF]
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The material structure described by KBiSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. K(1) is bonded to six Se(1,1) atoms to form KSe6 octahedra that share corners with two equivalent Bi(1)Se6 octahedra, corners with four equivalent K(1)Se6 octahedra, edges with four equivalent K(1)Se6 octahedra, and edges with eight equivalent Bi(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. Bi(1) is bonded to six equivalent Se(1) atoms to form BiSe6 octahedra that share corners with two equivalent K(1)Se6 octahedra, corners with four equivalent Bi(1)Se6 octahedra, edges with four equivalent Bi(1)Se6 octahedra, and edges with eight equivalent K(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent K(1) and three equivalent Bi(1) atoms to form a mixture of corner and edge-sharing SeK3Bi3 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the second Se site, Se(1) is bonded to three equivalent K(1) and three equivalent Bi(1) atoms to form a mixture of corner and edge-sharing SeK3Bi3 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. is represented by the Crystallographic Information File (CIF) [CIF]
data_KBiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.777
_cell_length_b   7.777
_cell_length_c   7.777
_cell_angle_alpha   133.216
_cell_angle_beta   133.216
_cell_angle_gamma   68.315
_symmetry_Int_Tables_number   1
_cell_volume   245.418
_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  0.750  0.250  0.500  1.0
  Bi  Bi2  1  0.500  0.500  0.000  1.0
  Bi  Bi3  1  0.250  0.750  0.500  1.0
  Se  Se4  1  0.728  0.728  0.000  1.0
  Se  Se5  1  0.478  0.978  0.500  1.0
  Se  Se6  1  0.272  0.272  0.000  1.0
  Se  Se7  1  0.022  0.522  0.500  1.0
[/CIF]
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