The material structure described by Ca2SnS4 is Spinel structured and crystallizes in the cubic Fd-3m space group. Ca(1) is bonded to six equivalent S(1) atoms to form CaS6 octahedra that share corners with six equivalent Sn(1)S4 tetrahedra and edges with six equivalent Ca(1)S6 octahedra. Sn(1) is bonded to four equivalent S(1) atoms to form SnS4 tetrahedra that share corners with twelve equivalent Ca(1)S6 octahedra. The corner-sharing octahedral tilt angles are 55°. S(1) is bonded in a rectangular see-saw-like geometry to three equivalent Ca(1) and one Sn(1) atom. is represented by the CIF file [CIF]
data_Ca2SnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.987
_cell_length_b   7.987
_cell_length_c   7.987
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   360.211
_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  0.125  0.625  0.125  1.0
  Ca  Ca1  1  0.625  0.125  0.125  1.0
  Ca  Ca2  1  0.125  0.125  0.125  1.0
  Ca  Ca3  1  0.125  0.125  0.625  1.0
  Sn  Sn4  1  0.500  0.500  0.500  1.0
  Sn  Sn5  1  0.750  0.750  0.750  1.0
  S  S6  1  0.375  0.875  0.375  1.0
  S  S7  1  0.875  0.375  0.375  1.0
  S  S8  1  0.375  0.375  0.375  1.0
  S  S9  1  0.375  0.375  0.875  1.0
  S  S10  1  0.875  0.375  0.875  1.0
  S  S11  1  0.375  0.875  0.875  1.0
  S  S12  1  0.875  0.875  0.875  1.0
  S  S13  1  0.875  0.875  0.375  1.0
[/CIF]
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The material structure described by Ca2SnS4 is Spinel structured and crystallizes in the cubic Fd-3m space group. Ca(1) is bonded to six equivalent S(1) atoms to form CaS6 octahedra that share corners with six equivalent Sn(1)S4 tetrahedra and edges with six equivalent Ca(1)S6 octahedra. Sn(1) is bonded to four equivalent S(1) atoms to form SnS4 tetrahedra that share corners with twelve equivalent Ca(1)S6 octahedra. The corner-sharing octahedral tilt angles are 55°. S(1) is bonded in a rectangular see-saw-like geometry to three equivalent Ca(1) and one Sn(1) atom. is represented by the CIF file [CIF]
data_Ca2SnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.987
_cell_length_b   7.987
_cell_length_c   7.987
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   360.211
_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  0.125  0.625  0.125  1.0
  Ca  Ca1  1  0.625  0.125  0.125  1.0
  Ca  Ca2  1  0.125  0.125  0.125  1.0
  Ca  Ca3  1  0.125  0.125  0.625  1.0
  Sn  Sn4  1  0.500  0.500  0.500  1.0
  Sn  Sn5  1  0.750  0.750  0.750  1.0
  S  S6  1  0.375  0.875  0.375  1.0
  S  S7  1  0.875  0.375  0.375  1.0
  S  S8  1  0.375  0.375  0.375  1.0
  S  S9  1  0.375  0.375  0.875  1.0
  S  S10  1  0.875  0.375  0.875  1.0
  S  S11  1  0.375  0.875  0.875  1.0
  S  S12  1  0.875  0.875  0.875  1.0
  S  S13  1  0.875  0.875  0.375  1.0
[/CIF]
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