The structure described by Y3SiS2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to two equivalent Si(1) and four equivalent S(1) atoms to form a mixture of corner and edge-sharing YSi2S4 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Y site, Y(2) is bonded to two equivalent Si(1) and four equivalent S(1) atoms to form a mixture of corner and edge-sharing YSi2S4 octahedra. The corner-sharing octahedra are not tilted. Si(1) is bonded to two equivalent Y(2) and four equivalent Y(1) atoms to form SiY6 octahedra that share corners with two equivalent Si(1)Y6 octahedra, corners with four equivalent S(1)Y6 octahedra, edges with two equivalent Si(1)Y6 octahedra, and edges with ten equivalent S(1)Y6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. S(1) is bonded to two equivalent Y(2) and four equivalent Y(1) atoms to form SY6 octahedra that share corners with two equivalent Si(1)Y6 octahedra, corners with four equivalent S(1)Y6 octahedra, edges with five equivalent Si(1)Y6 octahedra, and edges with seven equivalent S(1)Y6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the CIF card [CIF]
data_Y3SiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.929
_cell_length_b   6.929
_cell_length_c   6.929
_cell_angle_alpha   146.398
_cell_angle_beta   132.024
_cell_angle_gamma   59.845
_symmetry_Int_Tables_number   1
_cell_volume   135.549
_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  0.836  0.336  0.500  1.0
  Y  Y1  1  0.500  0.000  0.500  1.0
  Y  Y2  1  0.164  0.664  0.500  1.0
  Si  Si3  1  0.000  0.000  0.000  1.0
  S  S4  1  0.667  0.667  0.000  1.0
  S  S5  1  0.333  0.333  0.000  1.0
[/CIF]
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The structure described by Y3SiS2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to two equivalent Si(1) and four equivalent S(1) atoms to form a mixture of corner and edge-sharing YSi2S4 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Y site, Y(2) is bonded to two equivalent Si(1) and four equivalent S(1) atoms to form a mixture of corner and edge-sharing YSi2S4 octahedra. The corner-sharing octahedra are not tilted. Si(1) is bonded to two equivalent Y(2) and four equivalent Y(1) atoms to form SiY6 octahedra that share corners with two equivalent Si(1)Y6 octahedra, corners with four equivalent S(1)Y6 octahedra, edges with two equivalent Si(1)Y6 octahedra, and edges with ten equivalent S(1)Y6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. S(1) is bonded to two equivalent Y(2) and four equivalent Y(1) atoms to form SY6 octahedra that share corners with two equivalent Si(1)Y6 octahedra, corners with four equivalent S(1)Y6 octahedra, edges with five equivalent Si(1)Y6 octahedra, and edges with seven equivalent S(1)Y6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the CIF card [CIF]
data_Y3SiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.929
_cell_length_b   6.929
_cell_length_c   6.929
_cell_angle_alpha   146.398
_cell_angle_beta   132.024
_cell_angle_gamma   59.845
_symmetry_Int_Tables_number   1
_cell_volume   135.549
_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  0.836  0.336  0.500  1.0
  Y  Y1  1  0.500  0.000  0.500  1.0
  Y  Y2  1  0.164  0.664  0.500  1.0
  Si  Si3  1  0.000  0.000  0.000  1.0
  S  S4  1  0.667  0.667  0.000  1.0
  S  S5  1  0.333  0.333  0.000  1.0
[/CIF]
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