The material described by Sn2GeTe3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. Sn(1) is bonded to three equivalent Te(1) and three equivalent Te(2) atoms to form SnTe6 octahedra that share corners with three equivalent Sn(1)Te6 octahedra, corners with three equivalent Ge(1)Te6 octahedra, edges with three equivalent Ge(1)Te6 octahedra, and edges with nine equivalent Sn(1)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. Ge(1) is bonded to six equivalent Te(1) atoms to form GeTe6 octahedra that share corners with six equivalent Sn(1)Te6 octahedra, edges with six equivalent Sn(1)Te6 octahedra, and edges with six equivalent Ge(1)Te6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to three equivalent Sn(1) and three equivalent Ge(1) atoms to form TeSn3Ge3 octahedra that share corners with three equivalent Te(1)Sn3Ge3 octahedra, corners with three equivalent Te(2)Sn6 octahedra, edges with three equivalent Te(2)Sn6 octahedra, and edges with nine equivalent Te(1)Sn3Ge3 octahedra. The corner-sharing octahedra are not tilted. In the second Te site, Te(2) is bonded to six equivalent Sn(1) atoms to form TeSn6 octahedra that share corners with six equivalent Te(1)Sn3Ge3 octahedra, edges with six equivalent Te(1)Sn3Ge3 octahedra, and edges with six equivalent Te(2)Sn6 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sn2GeTe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.426
_cell_length_b   4.426
_cell_length_c   10.983
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   186.362
_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  0.333  0.667  0.827  1.0
  Sn  Sn1  1  0.667  0.333  0.173  1.0
  Ge  Ge2  1  0.000  0.000  0.500  1.0
  Te  Te3  1  0.333  0.667  0.348  1.0
  Te  Te4  1  0.667  0.333  0.652  1.0
  Te  Te5  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by Sn2GeTe3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. Sn(1) is bonded to three equivalent Te(1) and three equivalent Te(2) atoms to form SnTe6 octahedra that share corners with three equivalent Sn(1)Te6 octahedra, corners with three equivalent Ge(1)Te6 octahedra, edges with three equivalent Ge(1)Te6 octahedra, and edges with nine equivalent Sn(1)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. Ge(1) is bonded to six equivalent Te(1) atoms to form GeTe6 octahedra that share corners with six equivalent Sn(1)Te6 octahedra, edges with six equivalent Sn(1)Te6 octahedra, and edges with six equivalent Ge(1)Te6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to three equivalent Sn(1) and three equivalent Ge(1) atoms to form TeSn3Ge3 octahedra that share corners with three equivalent Te(1)Sn3Ge3 octahedra, corners with three equivalent Te(2)Sn6 octahedra, edges with three equivalent Te(2)Sn6 octahedra, and edges with nine equivalent Te(1)Sn3Ge3 octahedra. The corner-sharing octahedra are not tilted. In the second Te site, Te(2) is bonded to six equivalent Sn(1) atoms to form TeSn6 octahedra that share corners with six equivalent Te(1)Sn3Ge3 octahedra, edges with six equivalent Te(1)Sn3Ge3 octahedra, and edges with six equivalent Te(2)Sn6 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sn2GeTe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.426
_cell_length_b   4.426
_cell_length_c   10.983
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   186.362
_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  0.333  0.667  0.827  1.0
  Sn  Sn1  1  0.667  0.333  0.173  1.0
  Ge  Ge2  1  0.000  0.000  0.500  1.0
  Te  Te3  1  0.333  0.667  0.348  1.0
  Te  Te4  1  0.667  0.333  0.652  1.0
  Te  Te5  1  0.000  0.000  0.000  1.0
[/CIF]
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