The material described by Ca2SnS4 is Ilmenite-like structured and crystallizes in the orthorhombic C222_1 space group. Ca(1) is bonded in a 6-coordinate geometry to one S(1), two equivalent S(2), and three equivalent S(3) atoms. Sn(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles range from 17-48°. 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 distorted SCa2Sn2 trigonal pyramids that share corners with four equivalent S(2)Ca4Sn2 octahedra, corners with two equivalent S(1)Ca2Sn2 trigonal pyramids, and edges with two equivalent S(2)Ca4Sn2 octahedra. The corner-sharing octahedral tilt angles range from 17-71°. In the second S site, S(2) is bonded to four equivalent Ca(1) and two equivalent Sn(1) atoms to form distorted SCa4Sn2 octahedra that share corners with four equivalent S(1)Ca2Sn2 trigonal pyramids, edges with two equivalent S(1)Ca2Sn2 trigonal pyramids, and faces with two equivalent S(2)Ca4Sn2 octahedra. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to three equivalent Ca(1) and one Sn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2SnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.818
_cell_length_b   7.818
_cell_length_c   7.082
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   126.184
_symmetry_Int_Tables_number   1
_cell_volume   349.388
_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  0.808  0.513  0.519  1.0
  Ca  Ca1  1  0.487  0.192  0.981  1.0
  Ca  Ca2  1  0.513  0.808  0.481  1.0
  Ca  Ca3  1  0.192  0.487  0.019  1.0
  Sn  Sn4  1  0.215  0.215  0.500  1.0
  Sn  Sn5  1  0.785  0.785  0.000  1.0
  S  S6  1  0.926  0.074  0.750  1.0
  S  S7  1  0.074  0.926  0.250  1.0
  S  S8  1  0.529  0.471  0.250  1.0
  S  S9  1  0.471  0.529  0.750  1.0
  S  S10  1  0.090  0.435  0.397  1.0
  S  S11  1  0.565  0.910  0.103  1.0
  S  S12  1  0.435  0.090  0.603  1.0
  S  S13  1  0.910  0.565  0.897  1.0
[/CIF]
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The material described by Ca2SnS4 is Ilmenite-like structured and crystallizes in the orthorhombic C222_1 space group. Ca(1) is bonded in a 6-coordinate geometry to one S(1), two equivalent S(2), and three equivalent S(3) atoms. Sn(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles range from 17-48°. 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 distorted SCa2Sn2 trigonal pyramids that share corners with four equivalent S(2)Ca4Sn2 octahedra, corners with two equivalent S(1)Ca2Sn2 trigonal pyramids, and edges with two equivalent S(2)Ca4Sn2 octahedra. The corner-sharing octahedral tilt angles range from 17-71°. In the second S site, S(2) is bonded to four equivalent Ca(1) and two equivalent Sn(1) atoms to form distorted SCa4Sn2 octahedra that share corners with four equivalent S(1)Ca2Sn2 trigonal pyramids, edges with two equivalent S(1)Ca2Sn2 trigonal pyramids, and faces with two equivalent S(2)Ca4Sn2 octahedra. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to three equivalent Ca(1) and one Sn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2SnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.818
_cell_length_b   7.818
_cell_length_c   7.082
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   126.184
_symmetry_Int_Tables_number   1
_cell_volume   349.388
_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  0.808  0.513  0.519  1.0
  Ca  Ca1  1  0.487  0.192  0.981  1.0
  Ca  Ca2  1  0.513  0.808  0.481  1.0
  Ca  Ca3  1  0.192  0.487  0.019  1.0
  Sn  Sn4  1  0.215  0.215  0.500  1.0
  Sn  Sn5  1  0.785  0.785  0.000  1.0
  S  S6  1  0.926  0.074  0.750  1.0
  S  S7  1  0.074  0.926  0.250  1.0
  S  S8  1  0.529  0.471  0.250  1.0
  S  S9  1  0.471  0.529  0.750  1.0
  S  S10  1  0.090  0.435  0.397  1.0
  S  S11  1  0.565  0.910  0.103  1.0
  S  S12  1  0.435  0.090  0.603  1.0
  S  S13  1  0.910  0.565  0.897  1.0
[/CIF]
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