The compound described by CaSnS3 crystallizes in the monoclinic P2_1 space group. Ca(1) is bonded in a 6-coordinate geometry to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. Sn(1) is bonded to one S(3), two equivalent S(1), and two equivalent S(2) atoms to form corner-sharing SnS5 trigonal bipyramids. There are three 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 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 distorted corner and edge-sharing SCa2Sn2 trigonal pyramids. In the third S site, S(3) is bonded in a trigonal planar geometry to two equivalent Ca(1) and one Sn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.369
_cell_length_b   4.133
_cell_length_c   6.509
_cell_angle_alpha   89.999
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   252.058
_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  0.769  0.991  0.038  1.0
  Ca  Ca1  1  0.269  0.009  0.962  1.0
  Sn  Sn2  1  0.998  0.502  0.502  1.0
  Sn  Sn3  1  0.498  0.498  0.498  1.0
  S  S4  1  0.751  0.493  0.336  1.0
  S  S5  1  0.251  0.507  0.664  1.0
  S  S6  1  0.047  0.001  0.285  1.0
  S  S7  1  0.435  0.506  0.136  1.0
  S  S8  1  0.547  0.999  0.715  1.0
  S  S9  1  0.935  0.494  0.864  1.0
[/CIF]
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The compound described by CaSnS3 crystallizes in the monoclinic P2_1 space group. Ca(1) is bonded in a 6-coordinate geometry to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. Sn(1) is bonded to one S(3), two equivalent S(1), and two equivalent S(2) atoms to form corner-sharing SnS5 trigonal bipyramids. There are three 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 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 distorted corner and edge-sharing SCa2Sn2 trigonal pyramids. In the third S site, S(3) is bonded in a trigonal planar geometry to two equivalent Ca(1) and one Sn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.369
_cell_length_b   4.133
_cell_length_c   6.509
_cell_angle_alpha   89.999
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   252.058
_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  0.769  0.991  0.038  1.0
  Ca  Ca1  1  0.269  0.009  0.962  1.0
  Sn  Sn2  1  0.998  0.502  0.502  1.0
  Sn  Sn3  1  0.498  0.498  0.498  1.0
  S  S4  1  0.751  0.493  0.336  1.0
  S  S5  1  0.251  0.507  0.664  1.0
  S  S6  1  0.047  0.001  0.285  1.0
  S  S7  1  0.435  0.506  0.136  1.0
  S  S8  1  0.547  0.999  0.715  1.0
  S  S9  1  0.935  0.494  0.864  1.0
[/CIF]
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