The structure described by LuTlSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Lu(1) is bonded to six equivalent Se(1) atoms to form LuSe6 octahedra that share corners with six equivalent Tl(1)Se6 octahedra, edges with six equivalent Lu(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 Lu(1)Se6 octahedra, edges with six equivalent Lu(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 Lu(1) and three equivalent Tl(1) atoms to form a mixture of distorted edge and corner-sharing SeLu3Tl3 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_LuTlSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.079
_cell_length_b   4.079
_cell_length_c   8.089
_cell_angle_alpha   75.395
_cell_angle_beta   75.395
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   111.508
_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
  Lu  Lu0  1  0.000  0.000  0.000  1.0
  Tl  Tl1  1  0.500  0.500  0.500  1.0
  Se  Se2  1  0.733  0.733  0.801  1.0
  Se  Se3  1  0.267  0.267  0.199  1.0
[/CIF]
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The structure described by LuTlSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Lu(1) is bonded to six equivalent Se(1) atoms to form LuSe6 octahedra that share corners with six equivalent Tl(1)Se6 octahedra, edges with six equivalent Lu(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 Lu(1)Se6 octahedra, edges with six equivalent Lu(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 Lu(1) and three equivalent Tl(1) atoms to form a mixture of distorted edge and corner-sharing SeLu3Tl3 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_LuTlSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.079
_cell_length_b   4.079
_cell_length_c   8.089
_cell_angle_alpha   75.395
_cell_angle_beta   75.395
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   111.508
_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
  Lu  Lu0  1  0.000  0.000  0.000  1.0
  Tl  Tl1  1  0.500  0.500  0.500  1.0
  Se  Se2  1  0.733  0.733  0.801  1.0
  Se  Se3  1  0.267  0.267  0.199  1.0
[/CIF]
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