The structure described by Ca3SnS5 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to eight equivalent S(2) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent S(1) and six equivalent S(2) atoms. Sn(1) is bonded in a tetrahedral geometry to four equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a square co-planar geometry to four equivalent Ca(2) atoms. In the second S site, S(2) is bonded to two equivalent Ca(1), three equivalent Ca(2), and one Sn(1) atom to form a mixture of distorted edge, face, and corner-sharing SCa5Sn octahedra. The corner-sharing octahedral tilt angles range from 33-56°. is represented by the CIF card [CIF]
data_Ca3SnS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.960
_cell_length_b   8.960
_cell_length_c   8.960
_cell_angle_alpha   129.081
_cell_angle_beta   129.081
_cell_angle_gamma   74.881
_symmetry_Int_Tables_number   1
_cell_volume   422.228
_cell_formula_units_Z   2
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  0.750  0.750  0.000  1.0
  Ca  Ca1  1  0.250  0.250  0.000  1.0
  Ca  Ca2  1  0.337  0.837  0.174  1.0
  Ca  Ca3  1  0.663  0.163  0.826  1.0
  Ca  Ca4  1  0.837  0.663  0.500  1.0
  Ca  Ca5  1  0.163  0.337  0.500  1.0
  Sn  Sn6  1  0.750  0.250  0.500  1.0
  Sn  Sn7  1  0.250  0.750  0.500  1.0
  S  S8  1  0.000  0.000  0.000  1.0
  S  S9  1  0.500  0.500  0.000  1.0
  S  S10  1  0.022  0.522  0.829  1.0
  S  S11  1  0.693  0.193  0.171  1.0
  S  S12  1  0.522  0.693  0.500  1.0
  S  S13  1  0.193  0.022  0.500  1.0
  S  S14  1  0.978  0.478  0.171  1.0
  S  S15  1  0.307  0.807  0.829  1.0
  S  S16  1  0.478  0.307  0.500  1.0
  S  S17  1  0.807  0.978  0.500  1.0
[/CIF]
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The structure described by Ca3SnS5 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to eight equivalent S(2) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent S(1) and six equivalent S(2) atoms. Sn(1) is bonded in a tetrahedral geometry to four equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a square co-planar geometry to four equivalent Ca(2) atoms. In the second S site, S(2) is bonded to two equivalent Ca(1), three equivalent Ca(2), and one Sn(1) atom to form a mixture of distorted edge, face, and corner-sharing SCa5Sn octahedra. The corner-sharing octahedral tilt angles range from 33-56°. is represented by the CIF card [CIF]
data_Ca3SnS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.960
_cell_length_b   8.960
_cell_length_c   8.960
_cell_angle_alpha   129.081
_cell_angle_beta   129.081
_cell_angle_gamma   74.881
_symmetry_Int_Tables_number   1
_cell_volume   422.228
_cell_formula_units_Z   2
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  0.750  0.750  0.000  1.0
  Ca  Ca1  1  0.250  0.250  0.000  1.0
  Ca  Ca2  1  0.337  0.837  0.174  1.0
  Ca  Ca3  1  0.663  0.163  0.826  1.0
  Ca  Ca4  1  0.837  0.663  0.500  1.0
  Ca  Ca5  1  0.163  0.337  0.500  1.0
  Sn  Sn6  1  0.750  0.250  0.500  1.0
  Sn  Sn7  1  0.250  0.750  0.500  1.0
  S  S8  1  0.000  0.000  0.000  1.0
  S  S9  1  0.500  0.500  0.000  1.0
  S  S10  1  0.022  0.522  0.829  1.0
  S  S11  1  0.693  0.193  0.171  1.0
  S  S12  1  0.522  0.693  0.500  1.0
  S  S13  1  0.193  0.022  0.500  1.0
  S  S14  1  0.978  0.478  0.171  1.0
  S  S15  1  0.307  0.807  0.829  1.0
  S  S16  1  0.478  0.307  0.500  1.0
  S  S17  1  0.807  0.978  0.500  1.0
[/CIF]
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