The material structure described by CsBiSe2 crystallizes in the trigonal P3m1 space group. Cs(1) is bonded in a 4-coordinate geometry to one Se(2) and three equivalent Se(1) atoms. Bi(1) is bonded to three equivalent Se(1) and three equivalent Se(2) atoms to form edge-sharing BiSe6 octahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Cs(1) and three equivalent Bi(1) atoms to form SeCs3Bi3 octahedra that share corners with six equivalent Se(2)CsBi3 trigonal pyramids, edges with six equivalent Se(1)Cs3Bi3 octahedra, and edges with three equivalent Se(2)CsBi3 trigonal pyramids. In the second Se site, Se(2) is bonded to one Cs(1) and three equivalent Bi(1) atoms to form distorted SeCsBi3 trigonal pyramids that share corners with six equivalent Se(1)Cs3Bi3 octahedra, corners with six equivalent Se(2)CsBi3 trigonal pyramids, and edges with three equivalent Se(1)Cs3Bi3 octahedra. The corner-sharing octahedral tilt angles range from 2-47°. is represented by the CIF card [CIF]
data_CsBiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.402
_cell_length_b   4.402
_cell_length_c   9.081
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   152.402
_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
  Cs  Cs0  1  0.000  0.000  0.423  1.0
  Bi  Bi1  1  0.333  0.667  0.976  1.0
  Se  Se2  1  0.667  0.333  0.162  1.0
  Se  Se3  1  0.000  0.000  0.806  1.0
[/CIF]
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The material structure described by CsBiSe2 crystallizes in the trigonal P3m1 space group. Cs(1) is bonded in a 4-coordinate geometry to one Se(2) and three equivalent Se(1) atoms. Bi(1) is bonded to three equivalent Se(1) and three equivalent Se(2) atoms to form edge-sharing BiSe6 octahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Cs(1) and three equivalent Bi(1) atoms to form SeCs3Bi3 octahedra that share corners with six equivalent Se(2)CsBi3 trigonal pyramids, edges with six equivalent Se(1)Cs3Bi3 octahedra, and edges with three equivalent Se(2)CsBi3 trigonal pyramids. In the second Se site, Se(2) is bonded to one Cs(1) and three equivalent Bi(1) atoms to form distorted SeCsBi3 trigonal pyramids that share corners with six equivalent Se(1)Cs3Bi3 octahedra, corners with six equivalent Se(2)CsBi3 trigonal pyramids, and edges with three equivalent Se(1)Cs3Bi3 octahedra. The corner-sharing octahedral tilt angles range from 2-47°. is represented by the CIF card [CIF]
data_CsBiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.402
_cell_length_b   4.402
_cell_length_c   9.081
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   152.402
_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
  Cs  Cs0  1  0.000  0.000  0.423  1.0
  Bi  Bi1  1  0.333  0.667  0.976  1.0
  Se  Se2  1  0.667  0.333  0.162  1.0
  Se  Se3  1  0.000  0.000  0.806  1.0
[/CIF]
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