The compound described by Y4GeS3 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to three equivalent Ge(1) and three equivalent S(1) atoms to form YGe3S3 octahedra that share corners with three equivalent Y(1)Ge3S3 octahedra, corners with three equivalent Y(2)S6 octahedra, edges with three equivalent Y(2)S6 octahedra, and edges with nine equivalent Y(1)Ge3S3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Y site, Y(2) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form YS6 octahedra that share corners with three equivalent Y(1)Ge3S3 octahedra, corners with three equivalent Y(2)S6 octahedra, edges with three equivalent Y(1)Ge3S3 octahedra, and edges with nine equivalent Y(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. Ge(1) is bonded to six equivalent Y(1) atoms to form GeY6 octahedra that share corners with six equivalent S(1)Y6 octahedra, edges with six equivalent Ge(1)Y6 octahedra, and edges with six equivalent S(1)Y6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Y(1) and three equivalent Y(2) atoms to form SY6 octahedra that share corners with three equivalent Ge(1)Y6 octahedra, corners with three equivalent S(2)Y6 octahedra, edges with three equivalent Ge(1)Y6 octahedra, edges with three equivalent S(2)Y6 octahedra, and edges with six equivalent S(1)Y6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second S site, S(2) is bonded to six equivalent Y(2) atoms to form a mixture of edge and corner-sharing SY6 octahedra. The corner-sharing octahedral tilt angles are 2°. is represented by the CIF file [CIF]
data_Y4GeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.993
_cell_length_b   3.993
_cell_length_c   13.163
_cell_angle_alpha   81.273
_cell_angle_beta   98.727
_cell_angle_gamma   119.997
_symmetry_Int_Tables_number   1
_cell_volume   178.933
_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
  Y  Y0  1  0.625  0.375  0.875  1.0
  Y  Y1  1  0.872  0.128  0.616  1.0
  Y  Y2  1  0.375  0.625  0.125  1.0
  Y  Y3  1  0.128  0.872  0.384  1.0
  Ge  Ge4  1  0.000  1.000  0.000  1.0
  S  S5  1  0.753  0.247  0.258  1.0
  S  S6  1  0.500  0.500  0.500  1.0
  S  S7  1  0.247  0.753  0.742  1.0
[/CIF]
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The compound described by Y4GeS3 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to three equivalent Ge(1) and three equivalent S(1) atoms to form YGe3S3 octahedra that share corners with three equivalent Y(1)Ge3S3 octahedra, corners with three equivalent Y(2)S6 octahedra, edges with three equivalent Y(2)S6 octahedra, and edges with nine equivalent Y(1)Ge3S3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Y site, Y(2) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form YS6 octahedra that share corners with three equivalent Y(1)Ge3S3 octahedra, corners with three equivalent Y(2)S6 octahedra, edges with three equivalent Y(1)Ge3S3 octahedra, and edges with nine equivalent Y(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. Ge(1) is bonded to six equivalent Y(1) atoms to form GeY6 octahedra that share corners with six equivalent S(1)Y6 octahedra, edges with six equivalent Ge(1)Y6 octahedra, and edges with six equivalent S(1)Y6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Y(1) and three equivalent Y(2) atoms to form SY6 octahedra that share corners with three equivalent Ge(1)Y6 octahedra, corners with three equivalent S(2)Y6 octahedra, edges with three equivalent Ge(1)Y6 octahedra, edges with three equivalent S(2)Y6 octahedra, and edges with six equivalent S(1)Y6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second S site, S(2) is bonded to six equivalent Y(2) atoms to form a mixture of edge and corner-sharing SY6 octahedra. The corner-sharing octahedral tilt angles are 2°. is represented by the CIF file [CIF]
data_Y4GeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.993
_cell_length_b   3.993
_cell_length_c   13.163
_cell_angle_alpha   81.273
_cell_angle_beta   98.727
_cell_angle_gamma   119.997
_symmetry_Int_Tables_number   1
_cell_volume   178.933
_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
  Y  Y0  1  0.625  0.375  0.875  1.0
  Y  Y1  1  0.872  0.128  0.616  1.0
  Y  Y2  1  0.375  0.625  0.125  1.0
  Y  Y3  1  0.128  0.872  0.384  1.0
  Ge  Ge4  1  0.000  1.000  0.000  1.0
  S  S5  1  0.753  0.247  0.258  1.0
  S  S6  1  0.500  0.500  0.500  1.0
  S  S7  1  0.247  0.753  0.742  1.0
[/CIF]
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