The compound described by CaSnS3 crystallizes in the orthorhombic Cmcm space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent S(1) and six equivalent S(2) atoms. Sn(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form a mixture of edge and corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles are 46°. 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 distorted SCa2Sn2 tetrahedra that share corners with four equivalent S(1)Ca2Sn2 tetrahedra, corners with eight equivalent S(2)Ca3Sn2 trigonal bipyramids, and edges with six equivalent S(2)Ca3Sn2 trigonal bipyramids. In the second S site, S(2) is bonded to three equivalent Ca(1) and two equivalent Sn(1) atoms to form distorted SCa3Sn2 trigonal bipyramids that share corners with four equivalent S(1)Ca2Sn2 tetrahedra, corners with nine equivalent S(2)Ca3Sn2 trigonal bipyramids, edges with three equivalent S(1)Ca2Sn2 tetrahedra, and edges with six equivalent S(2)Ca3Sn2 trigonal bipyramids. is represented by the CIF card [CIF]
data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.484
_cell_length_b   6.484
_cell_length_c   9.422
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.044
_symmetry_Int_Tables_number   1
_cell_volume   221.280
_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  0.255  0.745  0.750  1.0
  Ca  Ca1  1  0.745  0.255  0.250  1.0
  Sn  Sn2  1  0.000  0.000  0.500  1.0
  Sn  Sn3  1  0.000  0.000  0.000  1.0
  S  S4  1  0.920  0.080  0.750  1.0
  S  S5  1  0.080  0.920  0.250  1.0
  S  S6  1  0.642  0.358  0.547  1.0
  S  S7  1  0.358  0.642  0.453  1.0
  S  S8  1  0.642  0.358  0.953  1.0
  S  S9  1  0.358  0.642  0.047  1.0
[/CIF]
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The compound described by CaSnS3 crystallizes in the orthorhombic Cmcm space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent S(1) and six equivalent S(2) atoms. Sn(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form a mixture of edge and corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles are 46°. 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 distorted SCa2Sn2 tetrahedra that share corners with four equivalent S(1)Ca2Sn2 tetrahedra, corners with eight equivalent S(2)Ca3Sn2 trigonal bipyramids, and edges with six equivalent S(2)Ca3Sn2 trigonal bipyramids. In the second S site, S(2) is bonded to three equivalent Ca(1) and two equivalent Sn(1) atoms to form distorted SCa3Sn2 trigonal bipyramids that share corners with four equivalent S(1)Ca2Sn2 tetrahedra, corners with nine equivalent S(2)Ca3Sn2 trigonal bipyramids, edges with three equivalent S(1)Ca2Sn2 tetrahedra, and edges with six equivalent S(2)Ca3Sn2 trigonal bipyramids. is represented by the CIF card [CIF]
data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.484
_cell_length_b   6.484
_cell_length_c   9.422
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.044
_symmetry_Int_Tables_number   1
_cell_volume   221.280
_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  0.255  0.745  0.750  1.0
  Ca  Ca1  1  0.745  0.255  0.250  1.0
  Sn  Sn2  1  0.000  0.000  0.500  1.0
  Sn  Sn3  1  0.000  0.000  0.000  1.0
  S  S4  1  0.920  0.080  0.750  1.0
  S  S5  1  0.080  0.920  0.250  1.0
  S  S6  1  0.642  0.358  0.547  1.0
  S  S7  1  0.358  0.642  0.453  1.0
  S  S8  1  0.642  0.358  0.953  1.0
  S  S9  1  0.358  0.642  0.047  1.0
[/CIF]
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