The structure described by Tm5TeSe4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. There are three inequivalent Tm sites. In the first Tm site, Tm(1) is bonded to three equivalent Te(1) and three equivalent Se(1) atoms to form TmTe3Se3 octahedra that share corners with three equivalent Tm(2)Se6 octahedra, corners with three equivalent Tm(1)Te3Se3 octahedra, edges with three equivalent Tm(2)Se6 octahedra, and edges with nine equivalent Tm(1)Te3Se3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Tm site, Tm(2) is bonded to three equivalent Se(1) and three equivalent Se(2) atoms to form TmSe6 octahedra that share corners with three equivalent Tm(3)Se6 octahedra, corners with three equivalent Tm(1)Te3Se3 octahedra, edges with three equivalent Tm(3)Se6 octahedra, edges with three equivalent Tm(1)Te3Se3 octahedra, and edges with six equivalent Tm(2)Se6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third Tm site, Tm(3) is bonded to six equivalent Se(2) atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. Te(1) is bonded to six equivalent Tm(1) atoms to form TeTm6 octahedra that share corners with six equivalent Se(1)Tm6 octahedra, edges with six equivalent Te(1)Tm6 octahedra, and edges with six equivalent Se(1)Tm6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Tm(1) and three equivalent Tm(2) atoms to form SeTm6 octahedra that share corners with three equivalent Te(1)Tm6 octahedra, corners with three equivalent Se(2)Tm6 octahedra, edges with three equivalent Te(1)Tm6 octahedra, edges with three equivalent Se(2)Tm6 octahedra, and edges with six equivalent Se(1)Tm6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the second Se site, Se(2) is bonded to three equivalent Tm(2) and three equivalent Tm(3) atoms to form a mixture of edge and corner-sharing SeTm6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the CIF file [CIF]
data_Tm5TeSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.762
_cell_length_b   16.762
_cell_length_c   16.762
_cell_angle_alpha   13.874
_cell_angle_beta   13.874
_cell_angle_gamma   13.874
_symmetry_Int_Tables_number   1
_cell_volume   235.633
_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
  Tm  Tm0  1  0.706  0.706  0.706  1.0
  Tm  Tm1  1  0.101  0.101  0.101  1.0
  Tm  Tm2  1  0.500  0.500  0.500  1.0
  Tm  Tm3  1  0.294  0.294  0.294  1.0
  Tm  Tm4  1  0.899  0.899  0.899  1.0
  Te  Te5  1  0.000  0.000  0.000  1.0
  Se  Se6  1  0.597  0.597  0.597  1.0
  Se  Se7  1  0.199  0.199  0.199  1.0
  Se  Se8  1  0.801  0.801  0.801  1.0
  Se  Se9  1  0.403  0.403  0.403  1.0
[/CIF]
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The structure described by Tm5TeSe4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. There are three inequivalent Tm sites. In the first Tm site, Tm(1) is bonded to three equivalent Te(1) and three equivalent Se(1) atoms to form TmTe3Se3 octahedra that share corners with three equivalent Tm(2)Se6 octahedra, corners with three equivalent Tm(1)Te3Se3 octahedra, edges with three equivalent Tm(2)Se6 octahedra, and edges with nine equivalent Tm(1)Te3Se3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Tm site, Tm(2) is bonded to three equivalent Se(1) and three equivalent Se(2) atoms to form TmSe6 octahedra that share corners with three equivalent Tm(3)Se6 octahedra, corners with three equivalent Tm(1)Te3Se3 octahedra, edges with three equivalent Tm(3)Se6 octahedra, edges with three equivalent Tm(1)Te3Se3 octahedra, and edges with six equivalent Tm(2)Se6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third Tm site, Tm(3) is bonded to six equivalent Se(2) atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. Te(1) is bonded to six equivalent Tm(1) atoms to form TeTm6 octahedra that share corners with six equivalent Se(1)Tm6 octahedra, edges with six equivalent Te(1)Tm6 octahedra, and edges with six equivalent Se(1)Tm6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Tm(1) and three equivalent Tm(2) atoms to form SeTm6 octahedra that share corners with three equivalent Te(1)Tm6 octahedra, corners with three equivalent Se(2)Tm6 octahedra, edges with three equivalent Te(1)Tm6 octahedra, edges with three equivalent Se(2)Tm6 octahedra, and edges with six equivalent Se(1)Tm6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the second Se site, Se(2) is bonded to three equivalent Tm(2) and three equivalent Tm(3) atoms to form a mixture of edge and corner-sharing SeTm6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the CIF file [CIF]
data_Tm5TeSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.762
_cell_length_b   16.762
_cell_length_c   16.762
_cell_angle_alpha   13.874
_cell_angle_beta   13.874
_cell_angle_gamma   13.874
_symmetry_Int_Tables_number   1
_cell_volume   235.633
_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
  Tm  Tm0  1  0.706  0.706  0.706  1.0
  Tm  Tm1  1  0.101  0.101  0.101  1.0
  Tm  Tm2  1  0.500  0.500  0.500  1.0
  Tm  Tm3  1  0.294  0.294  0.294  1.0
  Tm  Tm4  1  0.899  0.899  0.899  1.0
  Te  Te5  1  0.000  0.000  0.000  1.0
  Se  Se6  1  0.597  0.597  0.597  1.0
  Se  Se7  1  0.199  0.199  0.199  1.0
  Se  Se8  1  0.801  0.801  0.801  1.0
  Se  Se9  1  0.403  0.403  0.403  1.0
[/CIF]
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