The crystal structure described by CsYb3Se4 is MAX 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. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to three equivalent Se(1) and three equivalent Se(2) atoms to form a mixture of corner and edge-sharing YbSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Yb site, Yb(2) is bonded to six equivalent Se(2) atoms to form a mixture of corner and edge-sharing YbSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Cs(1) and three equivalent Yb(1) atoms to form distorted SeCs3Yb3 octahedra that share corners with three equivalent Se(2)Yb6 octahedra, corners with six equivalent Se(1)Cs3Yb3 octahedra, edges with three equivalent Se(2)Yb6 octahedra, edges with six equivalent Se(1)Cs3Yb3 octahedra, and  a faceface with one Se(1)Cs3Yb3 octahedra. The corner-sharing octahedral tilt angles range from 2-39°. In the second Se site, Se(2) is bonded to three equivalent Yb(1) and three equivalent Yb(2) atoms to form SeYb6 octahedra that share corners with three equivalent Se(1)Cs3Yb3 octahedra, corners with three equivalent Se(2)Yb6 octahedra, edges with three equivalent Se(1)Cs3Yb3 octahedra, and edges with nine equivalent Se(2)Yb6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the CIF card [CIF]
data_CsYb3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.236
_cell_length_b   4.236
_cell_length_c   30.772
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   478.207
_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  0.667  0.333  0.611  1.0
  Yb  Yb3  1  0.667  0.333  0.889  1.0
  Yb  Yb4  1  0.333  0.667  0.389  1.0
  Yb  Yb5  1  0.333  0.667  0.111  1.0
  Yb  Yb6  1  0.000  0.000  0.500  1.0
  Yb  Yb7  1  0.000  0.000  0.000  1.0
  Se  Se8  1  0.000  0.000  0.163  1.0
  Se  Se9  1  0.667  0.333  0.446  1.0
  Se  Se10  1  0.000  0.000  0.663  1.0
  Se  Se11  1  0.333  0.667  0.946  1.0
  Se  Se12  1  0.333  0.667  0.554  1.0
  Se  Se13  1  0.000  0.000  0.337  1.0
  Se  Se14  1  0.667  0.333  0.054  1.0
  Se  Se15  1  0.000  0.000  0.837  1.0
[/CIF]
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The crystal structure described by CsYb3Se4 is MAX 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. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to three equivalent Se(1) and three equivalent Se(2) atoms to form a mixture of corner and edge-sharing YbSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Yb site, Yb(2) is bonded to six equivalent Se(2) atoms to form a mixture of corner and edge-sharing YbSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Cs(1) and three equivalent Yb(1) atoms to form distorted SeCs3Yb3 octahedra that share corners with three equivalent Se(2)Yb6 octahedra, corners with six equivalent Se(1)Cs3Yb3 octahedra, edges with three equivalent Se(2)Yb6 octahedra, edges with six equivalent Se(1)Cs3Yb3 octahedra, and  a faceface with one Se(1)Cs3Yb3 octahedra. The corner-sharing octahedral tilt angles range from 2-39°. In the second Se site, Se(2) is bonded to three equivalent Yb(1) and three equivalent Yb(2) atoms to form SeYb6 octahedra that share corners with three equivalent Se(1)Cs3Yb3 octahedra, corners with three equivalent Se(2)Yb6 octahedra, edges with three equivalent Se(1)Cs3Yb3 octahedra, and edges with nine equivalent Se(2)Yb6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the CIF card [CIF]
data_CsYb3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.236
_cell_length_b   4.236
_cell_length_c   30.772
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   478.207
_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  0.667  0.333  0.611  1.0
  Yb  Yb3  1  0.667  0.333  0.889  1.0
  Yb  Yb4  1  0.333  0.667  0.389  1.0
  Yb  Yb5  1  0.333  0.667  0.111  1.0
  Yb  Yb6  1  0.000  0.000  0.500  1.0
  Yb  Yb7  1  0.000  0.000  0.000  1.0
  Se  Se8  1  0.000  0.000  0.163  1.0
  Se  Se9  1  0.667  0.333  0.446  1.0
  Se  Se10  1  0.000  0.000  0.663  1.0
  Se  Se11  1  0.333  0.667  0.946  1.0
  Se  Se12  1  0.333  0.667  0.554  1.0
  Se  Se13  1  0.000  0.000  0.337  1.0
  Se  Se14  1  0.667  0.333  0.054  1.0
  Se  Se15  1  0.000  0.000  0.837  1.0
[/CIF]
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