The material structure described by Tm5Te4Se is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Tm sites. In the first Tm site, Tm(1) is bonded to two equivalent Te(2) and four equivalent Te(1) atoms to form TmTe6 octahedra that share corners with two equivalent Tm(2)Te4Se2 octahedra, corners with four equivalent Tm(3)Te5Se octahedra, edges with two equivalent Tm(1)Te6 octahedra, edges with four equivalent Tm(2)Te4Se2 octahedra, and edges with six equivalent Tm(3)Te5Se octahedra. The corner-sharing octahedral tilt angles range from 9-11°. In the second Tm site, Tm(2) is bonded to one Te(1), three equivalent Te(2), and two equivalent Se(1) atoms to form TmTe4Se2 octahedra that share  a cornercorner with one Tm(1)Te6 octahedra, corners with two equivalent Tm(2)Te4Se2 octahedra, corners with three equivalent Tm(3)Te5Se octahedra, edges with two equivalent Tm(1)Te6 octahedra, edges with five equivalent Tm(2)Te4Se2 octahedra, and edges with five equivalent Tm(3)Te5Se octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the third Tm site, Tm(3) is bonded to two equivalent Te(2), three equivalent Te(1), and one Se(1) atom to form TmTe5Se octahedra that share  a cornercorner with one Tm(3)Te5Se octahedra, corners with two equivalent Tm(1)Te6 octahedra, corners with three equivalent Tm(2)Te4Se2 octahedra, edges with three equivalent Tm(1)Te6 octahedra, edges with four equivalent Tm(3)Te5Se octahedra, and edges with five equivalent Tm(2)Te4Se2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to one Tm(2), two equivalent Tm(1), and three equivalent Tm(3) atoms to form TeTm6 octahedra that share  a cornercorner with one Se(1)Tm6 octahedra, corners with two equivalent Te(1)Tm6 octahedra, corners with three equivalent Te(2)Tm6 octahedra, edges with two equivalent Se(1)Tm6 octahedra, edges with five equivalent Te(1)Tm6 octahedra, and edges with five equivalent Te(2)Tm6 octahedra. The corner-sharing octahedral tilt angles range from 0-14°. In the second Te site, Te(2) is bonded to one Tm(1), two equivalent Tm(3), and three equivalent Tm(2) atoms to form TeTm6 octahedra that share  a cornercorner with one Te(2)Tm6 octahedra, corners with two equivalent Se(1)Tm6 octahedra, corners with three equivalent Te(1)Tm6 octahedra, edges with three equivalent Se(1)Tm6 octahedra, edges with four equivalent Te(2)Tm6 octahedra, and edges with five equivalent Te(1)Tm6 octahedra. The corner-sharing octahedral tilt angles range from 0-14°. Se(1) is bonded to two equivalent Tm(3) and four equivalent Tm(2) atoms to form SeTm6 octahedra that share corners with two equivalent Te(1)Tm6 octahedra, corners with four equivalent Te(2)Tm6 octahedra, edges with two equivalent Se(1)Tm6 octahedra, edges with four equivalent Te(1)Tm6 octahedra, and edges with six equivalent Te(2)Tm6 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tm5Te4Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.333
_cell_length_b   7.333
_cell_length_c   10.364
_cell_angle_alpha   61.899
_cell_angle_beta   61.899
_cell_angle_gamma   33.568
_symmetry_Int_Tables_number   1
_cell_volume   268.264
_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  0.000  0.000  0.500  1.0
  Tm  Tm1  1  0.581  0.581  0.089  1.0
  Tm  Tm2  1  0.183  0.183  0.728  1.0
  Tm  Tm3  1  0.817  0.817  0.272  1.0
  Tm  Tm4  1  0.419  0.419  0.911  1.0
  Te  Te5  1  0.608  0.608  0.591  1.0
  Te  Te6  1  0.196  0.196  0.191  1.0
  Te  Te7  1  0.804  0.804  0.809  1.0
  Te  Te8  1  0.392  0.392  0.409  1.0
  Se  Se9  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by Tm5Te4Se is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Tm sites. In the first Tm site, Tm(1) is bonded to two equivalent Te(2) and four equivalent Te(1) atoms to form TmTe6 octahedra that share corners with two equivalent Tm(2)Te4Se2 octahedra, corners with four equivalent Tm(3)Te5Se octahedra, edges with two equivalent Tm(1)Te6 octahedra, edges with four equivalent Tm(2)Te4Se2 octahedra, and edges with six equivalent Tm(3)Te5Se octahedra. The corner-sharing octahedral tilt angles range from 9-11°. In the second Tm site, Tm(2) is bonded to one Te(1), three equivalent Te(2), and two equivalent Se(1) atoms to form TmTe4Se2 octahedra that share  a cornercorner with one Tm(1)Te6 octahedra, corners with two equivalent Tm(2)Te4Se2 octahedra, corners with three equivalent Tm(3)Te5Se octahedra, edges with two equivalent Tm(1)Te6 octahedra, edges with five equivalent Tm(2)Te4Se2 octahedra, and edges with five equivalent Tm(3)Te5Se octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the third Tm site, Tm(3) is bonded to two equivalent Te(2), three equivalent Te(1), and one Se(1) atom to form TmTe5Se octahedra that share  a cornercorner with one Tm(3)Te5Se octahedra, corners with two equivalent Tm(1)Te6 octahedra, corners with three equivalent Tm(2)Te4Se2 octahedra, edges with three equivalent Tm(1)Te6 octahedra, edges with four equivalent Tm(3)Te5Se octahedra, and edges with five equivalent Tm(2)Te4Se2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to one Tm(2), two equivalent Tm(1), and three equivalent Tm(3) atoms to form TeTm6 octahedra that share  a cornercorner with one Se(1)Tm6 octahedra, corners with two equivalent Te(1)Tm6 octahedra, corners with three equivalent Te(2)Tm6 octahedra, edges with two equivalent Se(1)Tm6 octahedra, edges with five equivalent Te(1)Tm6 octahedra, and edges with five equivalent Te(2)Tm6 octahedra. The corner-sharing octahedral tilt angles range from 0-14°. In the second Te site, Te(2) is bonded to one Tm(1), two equivalent Tm(3), and three equivalent Tm(2) atoms to form TeTm6 octahedra that share  a cornercorner with one Te(2)Tm6 octahedra, corners with two equivalent Se(1)Tm6 octahedra, corners with three equivalent Te(1)Tm6 octahedra, edges with three equivalent Se(1)Tm6 octahedra, edges with four equivalent Te(2)Tm6 octahedra, and edges with five equivalent Te(1)Tm6 octahedra. The corner-sharing octahedral tilt angles range from 0-14°. Se(1) is bonded to two equivalent Tm(3) and four equivalent Tm(2) atoms to form SeTm6 octahedra that share corners with two equivalent Te(1)Tm6 octahedra, corners with four equivalent Te(2)Tm6 octahedra, edges with two equivalent Se(1)Tm6 octahedra, edges with four equivalent Te(1)Tm6 octahedra, and edges with six equivalent Te(2)Tm6 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tm5Te4Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.333
_cell_length_b   7.333
_cell_length_c   10.364
_cell_angle_alpha   61.899
_cell_angle_beta   61.899
_cell_angle_gamma   33.568
_symmetry_Int_Tables_number   1
_cell_volume   268.264
_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  0.000  0.000  0.500  1.0
  Tm  Tm1  1  0.581  0.581  0.089  1.0
  Tm  Tm2  1  0.183  0.183  0.728  1.0
  Tm  Tm3  1  0.817  0.817  0.272  1.0
  Tm  Tm4  1  0.419  0.419  0.911  1.0
  Te  Te5  1  0.608  0.608  0.591  1.0
  Te  Te6  1  0.196  0.196  0.191  1.0
  Te  Te7  1  0.804  0.804  0.809  1.0
  Te  Te8  1  0.392  0.392  0.409  1.0
  Se  Se9  1  0.000  0.000  0.000  1.0
[/CIF]
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