The compound described by CsYbSe2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. Cs(1) is bonded in a 6-coordinate geometry to six equivalent Se(1) atoms. Yb(1) is bonded to six equivalent Se(1) atoms to form edge-sharing YbSe6 octahedra. Se(1) is bonded to three equivalent Cs(1) and three equivalent Yb(1) atoms to form a mixture of distorted edge, face, and corner-sharing SeCs3Yb3 octahedra. The corner-sharing octahedral tilt angles range from 0-41°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsYbSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.416
_cell_length_b   4.416
_cell_length_c   16.400
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   276.974
_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
  Cs  Cs0  1  0.667  0.333  0.250  1.0
  Cs  Cs1  1  0.333  0.667  0.750  1.0
  Yb  Yb2  1  0.000  0.000  0.000  1.0
  Yb  Yb3  1  0.000  0.000  0.500  1.0
  Se  Se4  1  0.333  0.667  0.091  1.0
  Se  Se5  1  0.667  0.333  0.591  1.0
  Se  Se6  1  0.333  0.667  0.409  1.0
  Se  Se7  1  0.667  0.333  0.909  1.0
[/CIF]
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The compound described by CsYbSe2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. Cs(1) is bonded in a 6-coordinate geometry to six equivalent Se(1) atoms. Yb(1) is bonded to six equivalent Se(1) atoms to form edge-sharing YbSe6 octahedra. Se(1) is bonded to three equivalent Cs(1) and three equivalent Yb(1) atoms to form a mixture of distorted edge, face, and corner-sharing SeCs3Yb3 octahedra. The corner-sharing octahedral tilt angles range from 0-41°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsYbSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.416
_cell_length_b   4.416
_cell_length_c   16.400
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   276.974
_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
  Cs  Cs0  1  0.667  0.333  0.250  1.0
  Cs  Cs1  1  0.333  0.667  0.750  1.0
  Yb  Yb2  1  0.000  0.000  0.000  1.0
  Yb  Yb3  1  0.000  0.000  0.500  1.0
  Se  Se4  1  0.333  0.667  0.091  1.0
  Se  Se5  1  0.667  0.333  0.591  1.0
  Se  Se6  1  0.333  0.667  0.409  1.0
  Se  Se7  1  0.667  0.333  0.909  1.0
[/CIF]
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