The compound described by YTlSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Y(1) is bonded to six equivalent Se(1) atoms to form YSe6 octahedra that share corners with six equivalent Tl(1)Se6 octahedra, edges with six equivalent Y(1)Se6 octahedra, and edges with six equivalent Tl(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 10°. Tl(1) is bonded to six equivalent Se(1) atoms to form distorted TlSe6 octahedra that share corners with six equivalent Y(1)Se6 octahedra, edges with six equivalent Y(1)Se6 octahedra, and edges with six equivalent Tl(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 10°. Se(1) is bonded to three equivalent Y(1) and three equivalent Tl(1) atoms to form a mixture of distorted corner and edge-sharing SeY3Tl3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_YTlSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.176
_cell_length_b   4.176
_cell_length_c   8.094
_cell_angle_alpha   75.052
_cell_angle_beta   75.052
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   116.666
_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
  Y  Y0  1  0.500  0.500  0.500  1.0
  Tl  Tl1  1  0.000  0.000  0.000  1.0
  Se  Se2  1  0.235  0.235  0.296  1.0
  Se  Se3  1  0.765  0.765  0.704  1.0
[/CIF]
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The compound described by YTlSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Y(1) is bonded to six equivalent Se(1) atoms to form YSe6 octahedra that share corners with six equivalent Tl(1)Se6 octahedra, edges with six equivalent Y(1)Se6 octahedra, and edges with six equivalent Tl(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 10°. Tl(1) is bonded to six equivalent Se(1) atoms to form distorted TlSe6 octahedra that share corners with six equivalent Y(1)Se6 octahedra, edges with six equivalent Y(1)Se6 octahedra, and edges with six equivalent Tl(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 10°. Se(1) is bonded to three equivalent Y(1) and three equivalent Tl(1) atoms to form a mixture of distorted corner and edge-sharing SeY3Tl3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_YTlSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.176
_cell_length_b   4.176
_cell_length_c   8.094
_cell_angle_alpha   75.052
_cell_angle_beta   75.052
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   116.666
_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
  Y  Y0  1  0.500  0.500  0.500  1.0
  Tl  Tl1  1  0.000  0.000  0.000  1.0
  Se  Se2  1  0.235  0.235  0.296  1.0
  Se  Se3  1  0.765  0.765  0.704  1.0
[/CIF]
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