The material described by KBiSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. K(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form KSe6 octahedra that share corners with six 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 octahedra are not tilted. Bi(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form BiSe6 octahedra that share corners with six 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 octahedra are not tilted. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent K(1) and four equivalent Bi(1) atoms to form SeK2Bi4 octahedra that share corners with six equivalent Se(1)K2Bi4 octahedra, edges with four equivalent Se(1)K2Bi4 octahedra, and edges with eight equivalent Se(2)K4Bi2 octahedra. The corner-sharing octahedra are not tilted. In the second Se site, Se(2) is bonded to four equivalent K(1) and two equivalent Bi(1) atoms to form SeK4Bi2 octahedra that share corners with six equivalent Se(2)K4Bi2 octahedra, edges with four equivalent Se(2)K4Bi2 octahedra, and edges with eight equivalent Se(1)K2Bi4 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_KBiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.429
_cell_length_b   4.429
_cell_length_c   6.058
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   118.827
_cell_formula_units_Z   1
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
  Bi  Bi1  1  0.500  0.500  0.500  1.0
  Se  Se2  1  0.000  0.000  0.500  1.0
  Se  Se3  1  0.500  0.500  0.000  1.0
[/CIF]
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The material described by KBiSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. K(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form KSe6 octahedra that share corners with six 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 octahedra are not tilted. Bi(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form BiSe6 octahedra that share corners with six 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 octahedra are not tilted. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent K(1) and four equivalent Bi(1) atoms to form SeK2Bi4 octahedra that share corners with six equivalent Se(1)K2Bi4 octahedra, edges with four equivalent Se(1)K2Bi4 octahedra, and edges with eight equivalent Se(2)K4Bi2 octahedra. The corner-sharing octahedra are not tilted. In the second Se site, Se(2) is bonded to four equivalent K(1) and two equivalent Bi(1) atoms to form SeK4Bi2 octahedra that share corners with six equivalent Se(2)K4Bi2 octahedra, edges with four equivalent Se(2)K4Bi2 octahedra, and edges with eight equivalent Se(1)K2Bi4 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_KBiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.429
_cell_length_b   4.429
_cell_length_c   6.058
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   118.827
_cell_formula_units_Z   1
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
  Bi  Bi1  1  0.500  0.500  0.500  1.0
  Se  Se2  1  0.000  0.000  0.500  1.0
  Se  Se3  1  0.500  0.500  0.000  1.0
[/CIF]
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