The material described by TlErSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Er(1) is bonded to six equivalent Se(1) atoms to form ErSe6 octahedra that share corners with six equivalent Tl(1)Se6 octahedra, edges with six equivalent Er(1)Se6 octahedra, and edges with six equivalent Tl(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 11°. Tl(1) is bonded to six equivalent Se(1) atoms to form distorted TlSe6 octahedra that share corners with six equivalent Er(1)Se6 octahedra, edges with six equivalent Er(1)Se6 octahedra, and edges with six equivalent Tl(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 11°. Se(1) is bonded to three equivalent Er(1) and three equivalent Tl(1) atoms to form a mixture of distorted edge and corner-sharing SeEr3Tl3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_ErTlSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.093
_cell_length_b   8.093
_cell_length_c   8.093
_cell_angle_alpha   29.564
_cell_angle_beta   29.564
_cell_angle_gamma   29.564
_symmetry_Int_Tables_number   1
_cell_volume   114.222
_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
  Er  Er0  1  0.000  0.000  0.000  1.0
  Tl  Tl1  1  0.500  0.500  0.500  1.0
  Se  Se2  1  0.734  0.734  0.734  1.0
  Se  Se3  1  0.266  0.266  0.266  1.0
[/CIF]
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The material described by TlErSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Er(1) is bonded to six equivalent Se(1) atoms to form ErSe6 octahedra that share corners with six equivalent Tl(1)Se6 octahedra, edges with six equivalent Er(1)Se6 octahedra, and edges with six equivalent Tl(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 11°. Tl(1) is bonded to six equivalent Se(1) atoms to form distorted TlSe6 octahedra that share corners with six equivalent Er(1)Se6 octahedra, edges with six equivalent Er(1)Se6 octahedra, and edges with six equivalent Tl(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 11°. Se(1) is bonded to three equivalent Er(1) and three equivalent Tl(1) atoms to form a mixture of distorted edge and corner-sharing SeEr3Tl3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_ErTlSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.093
_cell_length_b   8.093
_cell_length_c   8.093
_cell_angle_alpha   29.564
_cell_angle_beta   29.564
_cell_angle_gamma   29.564
_symmetry_Int_Tables_number   1
_cell_volume   114.222
_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
  Er  Er0  1  0.000  0.000  0.000  1.0
  Tl  Tl1  1  0.500  0.500  0.500  1.0
  Se  Se2  1  0.734  0.734  0.734  1.0
  Se  Se3  1  0.266  0.266  0.266  1.0
[/CIF]
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