The crystal structure described by CaSnS3 is Spinel-like structured and crystallizes in the orthorhombic Ima2 space group. Ca(1) is bonded in a 6-coordinate geometry to two equivalent S(1) and four equivalent S(2) atoms. Sn(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles range from 34-43°. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ca(1) and two equivalent Sn(1) atoms to form a mixture of distorted corner and edge-sharing SCa2Sn2 tetrahedra. In the second S site, S(2) is bonded to two equivalent Ca(1) and two equivalent Sn(1) atoms to form a mixture of corner and edge-sharing SCa2Sn2 tetrahedra. is represented by the CIF file [CIF]
data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.960
_cell_length_b   6.960
_cell_length_c   6.960
_cell_angle_alpha   120.681
_cell_angle_beta   119.532
_cell_angle_gamma   89.819
_symmetry_Int_Tables_number   1
_cell_volume   237.953
_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  0.785  0.781  0.066  1.0
  Ca  Ca1  1  0.285  0.219  0.005  1.0
  Sn  Sn2  1  0.509  0.000  0.509  1.0
  Sn  Sn3  1  0.009  0.500  0.509  1.0
  S  S4  1  0.194  0.624  0.318  1.0
  S  S5  1  0.694  0.376  0.570  1.0
  S  S6  1  0.838  0.836  0.523  1.0
  S  S7  1  0.686  0.164  0.001  1.0
  S  S8  1  0.186  0.185  0.523  1.0
  S  S9  1  0.338  0.815  0.001  1.0
[/CIF]
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The crystal structure described by CaSnS3 is Spinel-like structured and crystallizes in the orthorhombic Ima2 space group. Ca(1) is bonded in a 6-coordinate geometry to two equivalent S(1) and four equivalent S(2) atoms. Sn(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles range from 34-43°. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ca(1) and two equivalent Sn(1) atoms to form a mixture of distorted corner and edge-sharing SCa2Sn2 tetrahedra. In the second S site, S(2) is bonded to two equivalent Ca(1) and two equivalent Sn(1) atoms to form a mixture of corner and edge-sharing SCa2Sn2 tetrahedra. is represented by the CIF file [CIF]
data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.960
_cell_length_b   6.960
_cell_length_c   6.960
_cell_angle_alpha   120.681
_cell_angle_beta   119.532
_cell_angle_gamma   89.819
_symmetry_Int_Tables_number   1
_cell_volume   237.953
_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  0.785  0.781  0.066  1.0
  Ca  Ca1  1  0.285  0.219  0.005  1.0
  Sn  Sn2  1  0.509  0.000  0.509  1.0
  Sn  Sn3  1  0.009  0.500  0.509  1.0
  S  S4  1  0.194  0.624  0.318  1.0
  S  S5  1  0.694  0.376  0.570  1.0
  S  S6  1  0.838  0.836  0.523  1.0
  S  S7  1  0.686  0.164  0.001  1.0
  S  S8  1  0.186  0.185  0.523  1.0
  S  S9  1  0.338  0.815  0.001  1.0
[/CIF]
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