The crystal structure described by Ca2Sn3S8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. Ca(1) is bonded to six equivalent S(1) atoms to form distorted CaS6 pentagonal pyramids that share corners with six equivalent Sn(1)S6 octahedra, edges with three equivalent Sn(1)S6 octahedra, and edges with three equivalent Ca(1)S6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 51°. Sn(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form SnS6 octahedra that share corners with four equivalent Ca(1)S6 pentagonal pyramids, edges with four equivalent Sn(1)S6 octahedra, and edges with two equivalent Ca(1)S6 pentagonal pyramids. There are two inequivalent S sites. In the first S site, S(2) is bonded in a distorted T-shaped geometry to three equivalent Sn(1) atoms. In the second S site, S(1) is bonded to two equivalent Ca(1) and two equivalent Sn(1) atoms to form a mixture of corner and edge-sharing SCa2Sn2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2Sn3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.915
_cell_length_b   7.915
_cell_length_c   7.915
_cell_angle_alpha   57.048
_cell_angle_beta   57.048
_cell_angle_gamma   57.048
_symmetry_Int_Tables_number   1
_cell_volume   326.714
_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
  Ca  Ca0  1  0.157  0.157  0.157  1.0
  Ca  Ca1  1  0.843  0.843  0.843  1.0
  Sn  Sn2  1  0.500  0.500  0.000  1.0
  Sn  Sn3  1  0.000  0.500  0.500  1.0
  Sn  Sn4  1  0.500  0.000  0.500  1.0
  S  S5  1  0.899  0.427  0.899  1.0
  S  S6  1  0.899  0.899  0.427  1.0
  S  S7  1  0.427  0.899  0.899  1.0
  S  S8  1  0.101  0.573  0.101  1.0
  S  S9  1  0.101  0.101  0.573  1.0
  S  S10  1  0.573  0.101  0.101  1.0
  S  S11  1  0.407  0.407  0.407  1.0
  S  S12  1  0.593  0.593  0.593  1.0
[/CIF]
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The crystal structure described by Ca2Sn3S8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. Ca(1) is bonded to six equivalent S(1) atoms to form distorted CaS6 pentagonal pyramids that share corners with six equivalent Sn(1)S6 octahedra, edges with three equivalent Sn(1)S6 octahedra, and edges with three equivalent Ca(1)S6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 51°. Sn(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form SnS6 octahedra that share corners with four equivalent Ca(1)S6 pentagonal pyramids, edges with four equivalent Sn(1)S6 octahedra, and edges with two equivalent Ca(1)S6 pentagonal pyramids. There are two inequivalent S sites. In the first S site, S(2) is bonded in a distorted T-shaped geometry to three equivalent Sn(1) atoms. In the second S site, S(1) is bonded to two equivalent Ca(1) and two equivalent Sn(1) atoms to form a mixture of corner and edge-sharing SCa2Sn2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2Sn3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.915
_cell_length_b   7.915
_cell_length_c   7.915
_cell_angle_alpha   57.048
_cell_angle_beta   57.048
_cell_angle_gamma   57.048
_symmetry_Int_Tables_number   1
_cell_volume   326.714
_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
  Ca  Ca0  1  0.157  0.157  0.157  1.0
  Ca  Ca1  1  0.843  0.843  0.843  1.0
  Sn  Sn2  1  0.500  0.500  0.000  1.0
  Sn  Sn3  1  0.000  0.500  0.500  1.0
  Sn  Sn4  1  0.500  0.000  0.500  1.0
  S  S5  1  0.899  0.427  0.899  1.0
  S  S6  1  0.899  0.899  0.427  1.0
  S  S7  1  0.427  0.899  0.899  1.0
  S  S8  1  0.101  0.573  0.101  1.0
  S  S9  1  0.101  0.101  0.573  1.0
  S  S10  1  0.573  0.101  0.101  1.0
  S  S11  1  0.407  0.407  0.407  1.0
  S  S12  1  0.593  0.593  0.593  1.0
[/CIF]
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