The crystal structure described by TlSmSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Sm(1) is bonded to six equivalent Se(1) atoms to form SmSe6 octahedra that share corners with six equivalent Tl(1)Se6 octahedra, edges with six equivalent Sm(1)Se6 octahedra, and edges with six equivalent Tl(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 9°. Tl(1) is bonded to six equivalent Se(1) atoms to form distorted TlSe6 octahedra that share corners with six equivalent Sm(1)Se6 octahedra, edges with six equivalent Sm(1)Se6 octahedra, and edges with six equivalent Tl(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 9°. Se(1) is bonded to three equivalent Sm(1) and three equivalent Tl(1) atoms to form a mixture of distorted corner and edge-sharing SeSm3Tl3 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_SmTlSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.258
_cell_length_b   4.258
_cell_length_c   8.104
_cell_angle_alpha   74.769
_cell_angle_beta   74.769
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   121.240
_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
  Sm  Sm0  1  0.000  0.000  0.000  1.0
  Tl  Tl1  1  0.500  0.500  0.500  1.0
  Se  Se2  1  0.736  0.736  0.791  1.0
  Se  Se3  1  0.264  0.264  0.209  1.0
[/CIF]
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The crystal structure described by TlSmSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Sm(1) is bonded to six equivalent Se(1) atoms to form SmSe6 octahedra that share corners with six equivalent Tl(1)Se6 octahedra, edges with six equivalent Sm(1)Se6 octahedra, and edges with six equivalent Tl(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 9°. Tl(1) is bonded to six equivalent Se(1) atoms to form distorted TlSe6 octahedra that share corners with six equivalent Sm(1)Se6 octahedra, edges with six equivalent Sm(1)Se6 octahedra, and edges with six equivalent Tl(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 9°. Se(1) is bonded to three equivalent Sm(1) and three equivalent Tl(1) atoms to form a mixture of distorted corner and edge-sharing SeSm3Tl3 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_SmTlSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.258
_cell_length_b   4.258
_cell_length_c   8.104
_cell_angle_alpha   74.769
_cell_angle_beta   74.769
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   121.240
_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
  Sm  Sm0  1  0.000  0.000  0.000  1.0
  Tl  Tl1  1  0.500  0.500  0.500  1.0
  Se  Se2  1  0.736  0.736  0.791  1.0
  Se  Se3  1  0.264  0.264  0.209  1.0
[/CIF]
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