The crystal structure described by Ge3Te2Se is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded to six equivalent Te(1) atoms to form GeTe6 octahedra that share corners with six equivalent Ge(2)Te3Se3 octahedra, edges with six equivalent Ge(2)Te3Se3 octahedra, and edges with six equivalent Ge(1)Te6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Ge site, Ge(2) is bonded to three equivalent Te(1) and three equivalent Se(1) atoms to form GeTe3Se3 octahedra that share corners with three equivalent Ge(2)Te3Se3 octahedra, corners with three equivalent Ge(1)Te6 octahedra, edges with three equivalent Ge(1)Te6 octahedra, and edges with nine equivalent Ge(2)Te3Se3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Te(1) is bonded to three equivalent Ge(1) and three equivalent Ge(2) atoms to form TeGe6 octahedra that share corners with three equivalent Te(1)Ge6 octahedra, corners with three equivalent Se(1)Ge6 octahedra, edges with three equivalent Se(1)Ge6 octahedra, and edges with nine equivalent Te(1)Ge6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. Se(1) is bonded to six equivalent Ge(2) atoms to form SeGe6 octahedra that share corners with six equivalent Te(1)Ge6 octahedra, edges with six equivalent Te(1)Ge6 octahedra, and edges with six equivalent Se(1)Ge6 octahedra. The corner-sharing octahedral tilt angles are 3°. is represented by the CIF card [CIF]
data_Ge3Te2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.164
_cell_length_b   4.164
_cell_length_c   10.224
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   153.533
_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
  Ge  Ge0  1  0.000  0.000  0.500  1.0
  Ge  Ge1  1  0.333  0.667  0.156  1.0
  Ge  Ge2  1  0.667  0.333  0.844  1.0
  Te  Te3  1  0.333  0.667  0.670  1.0
  Te  Te4  1  0.667  0.333  0.330  1.0
  Se  Se5  1  0.000  0.000  0.000  1.0
[/CIF]
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The crystal structure described by Ge3Te2Se is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded to six equivalent Te(1) atoms to form GeTe6 octahedra that share corners with six equivalent Ge(2)Te3Se3 octahedra, edges with six equivalent Ge(2)Te3Se3 octahedra, and edges with six equivalent Ge(1)Te6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Ge site, Ge(2) is bonded to three equivalent Te(1) and three equivalent Se(1) atoms to form GeTe3Se3 octahedra that share corners with three equivalent Ge(2)Te3Se3 octahedra, corners with three equivalent Ge(1)Te6 octahedra, edges with three equivalent Ge(1)Te6 octahedra, and edges with nine equivalent Ge(2)Te3Se3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Te(1) is bonded to three equivalent Ge(1) and three equivalent Ge(2) atoms to form TeGe6 octahedra that share corners with three equivalent Te(1)Ge6 octahedra, corners with three equivalent Se(1)Ge6 octahedra, edges with three equivalent Se(1)Ge6 octahedra, and edges with nine equivalent Te(1)Ge6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. Se(1) is bonded to six equivalent Ge(2) atoms to form SeGe6 octahedra that share corners with six equivalent Te(1)Ge6 octahedra, edges with six equivalent Te(1)Ge6 octahedra, and edges with six equivalent Se(1)Ge6 octahedra. The corner-sharing octahedral tilt angles are 3°. is represented by the CIF card [CIF]
data_Ge3Te2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.164
_cell_length_b   4.164
_cell_length_c   10.224
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   153.533
_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
  Ge  Ge0  1  0.000  0.000  0.500  1.0
  Ge  Ge1  1  0.333  0.667  0.156  1.0
  Ge  Ge2  1  0.667  0.333  0.844  1.0
  Te  Te3  1  0.333  0.667  0.670  1.0
  Te  Te4  1  0.667  0.333  0.330  1.0
  Se  Se5  1  0.000  0.000  0.000  1.0
[/CIF]
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