The crystal structure described by Ca2SnS4 crystallizes in the orthorhombic Cmmm space group. Ca(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form CaS6 octahedra that share corners with six equivalent Ca(1)S6 octahedra, edges with four equivalent Ca(1)S6 octahedra, and edges with four equivalent Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. Sn(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form SnS6 octahedra that share edges with two equivalent Sn(1)S6 octahedra and edges with eight equivalent Ca(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(2) is bonded in a rectangular see-saw-like geometry to two equivalent Ca(1) and two equivalent Sn(1) atoms. In the second S site, S(1) is bonded to four equivalent Ca(1) and one Sn(1) atom to form a mixture of corner and edge-sharing SCa4Sn square pyramids. is represented by the CIF file [CIF]
data_Ca2SnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.964
_cell_length_b   6.964
_cell_length_c   3.858
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   108.386
_symmetry_Int_Tables_number   1
_cell_volume   177.571
_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  0.500  0.000  0.500  1.0
  Ca  Ca1  1  0.000  0.500  0.500  1.0
  Sn  Sn2  1  0.000  0.000  0.000  1.0
  S  S3  1  0.229  0.771  0.000  1.0
  S  S4  1  0.771  0.229  0.000  1.0
  S  S5  1  0.217  0.217  0.500  1.0
  S  S6  1  0.783  0.783  0.500  1.0
[/CIF]
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The crystal structure described by Ca2SnS4 crystallizes in the orthorhombic Cmmm space group. Ca(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form CaS6 octahedra that share corners with six equivalent Ca(1)S6 octahedra, edges with four equivalent Ca(1)S6 octahedra, and edges with four equivalent Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. Sn(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form SnS6 octahedra that share edges with two equivalent Sn(1)S6 octahedra and edges with eight equivalent Ca(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(2) is bonded in a rectangular see-saw-like geometry to two equivalent Ca(1) and two equivalent Sn(1) atoms. In the second S site, S(1) is bonded to four equivalent Ca(1) and one Sn(1) atom to form a mixture of corner and edge-sharing SCa4Sn square pyramids. is represented by the CIF file [CIF]
data_Ca2SnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.964
_cell_length_b   6.964
_cell_length_c   3.858
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   108.386
_symmetry_Int_Tables_number   1
_cell_volume   177.571
_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  0.500  0.000  0.500  1.0
  Ca  Ca1  1  0.000  0.500  0.500  1.0
  Sn  Sn2  1  0.000  0.000  0.000  1.0
  S  S3  1  0.229  0.771  0.000  1.0
  S  S4  1  0.771  0.229  0.000  1.0
  S  S5  1  0.217  0.217  0.500  1.0
  S  S6  1  0.783  0.783  0.500  1.0
[/CIF]
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