The material structure described by Sn3Te2Se is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to six equivalent Te(1) atoms to form SnTe6 octahedra that share corners with six equivalent Sn(2)Te3Se3 octahedra, edges with six equivalent Sn(2)Te3Se3 octahedra, and edges with six equivalent Sn(1)Te6 octahedra. The corner-sharing octahedra are not tilted. In the second Sn site, Sn(2) is bonded to three equivalent Te(1) and three equivalent Se(1) atoms to form SnTe3Se3 octahedra that share corners with three equivalent Sn(2)Te3Se3 octahedra, corners with three equivalent Sn(1)Te6 octahedra, edges with three equivalent Sn(1)Te6 octahedra, and edges with nine equivalent Sn(2)Te3Se3 octahedra. The corner-sharing octahedra are not tilted. Te(1) is bonded to three equivalent Sn(1) and three equivalent Sn(2) atoms to form TeSn6 octahedra that share corners with three equivalent Te(1)Sn6 octahedra, corners with three equivalent Se(1)Sn6 octahedra, edges with three equivalent Se(1)Sn6 octahedra, and edges with nine equivalent Te(1)Sn6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. Se(1) is bonded to six equivalent Sn(2) atoms to form SeSn6 octahedra that share corners with six equivalent Te(1)Sn6 octahedra, edges with six equivalent Te(1)Sn6 octahedra, and edges with six equivalent Se(1)Sn6 octahedra. The corner-sharing octahedral tilt angles are 4°. is represented by the CIF card [CIF]
data_Sn3Te2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.428
_cell_length_b   4.428
_cell_length_c   10.793
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   183.291
_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
  Sn  Sn0  1  0.000  0.000  0.500  1.0
  Sn  Sn1  1  0.333  0.667  0.152  1.0
  Sn  Sn2  1  0.667  0.333  0.848  1.0
  Te  Te3  1  0.333  0.667  0.674  1.0
  Te  Te4  1  0.667  0.333  0.326  1.0
  Se  Se5  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by Sn3Te2Se is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to six equivalent Te(1) atoms to form SnTe6 octahedra that share corners with six equivalent Sn(2)Te3Se3 octahedra, edges with six equivalent Sn(2)Te3Se3 octahedra, and edges with six equivalent Sn(1)Te6 octahedra. The corner-sharing octahedra are not tilted. In the second Sn site, Sn(2) is bonded to three equivalent Te(1) and three equivalent Se(1) atoms to form SnTe3Se3 octahedra that share corners with three equivalent Sn(2)Te3Se3 octahedra, corners with three equivalent Sn(1)Te6 octahedra, edges with three equivalent Sn(1)Te6 octahedra, and edges with nine equivalent Sn(2)Te3Se3 octahedra. The corner-sharing octahedra are not tilted. Te(1) is bonded to three equivalent Sn(1) and three equivalent Sn(2) atoms to form TeSn6 octahedra that share corners with three equivalent Te(1)Sn6 octahedra, corners with three equivalent Se(1)Sn6 octahedra, edges with three equivalent Se(1)Sn6 octahedra, and edges with nine equivalent Te(1)Sn6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. Se(1) is bonded to six equivalent Sn(2) atoms to form SeSn6 octahedra that share corners with six equivalent Te(1)Sn6 octahedra, edges with six equivalent Te(1)Sn6 octahedra, and edges with six equivalent Se(1)Sn6 octahedra. The corner-sharing octahedral tilt angles are 4°. is represented by the CIF card [CIF]
data_Sn3Te2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.428
_cell_length_b   4.428
_cell_length_c   10.793
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   183.291
_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
  Sn  Sn0  1  0.000  0.000  0.500  1.0
  Sn  Sn1  1  0.333  0.667  0.152  1.0
  Sn  Sn2  1  0.667  0.333  0.848  1.0
  Te  Te3  1  0.333  0.667  0.674  1.0
  Te  Te4  1  0.667  0.333  0.326  1.0
  Se  Se5  1  0.000  0.000  0.000  1.0
[/CIF]
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