The crystal structure described by CaSnS3 crystallizes in the monoclinic C2/m space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 2-coordinate geometry to two equivalent S(2) and two equivalent S(3) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one S(2), two equivalent S(1), and two equivalent S(4) atoms. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to one S(5), two equivalent S(4), and two equivalent S(6) atoms. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one S(3), one S(5), two equivalent S(4), and two equivalent S(6) atoms to form a mixture of corner and face-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles range from 42-43°. In the second Sn site, Sn(2) is bonded to one S(2), one S(3), two equivalent S(1), and two equivalent S(4) atoms to form distorted corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles range from 0-43°. In the third Sn site, Sn(3) is bonded to two equivalent S(5) and four equivalent S(6) atoms to form face-sharing SnS6 octahedra. There are six inequivalent S sites. In the first S site, S(1) is bonded in a distorted square co-planar geometry to two equivalent Ca(2) and two equivalent Sn(2) atoms. In the second S site, S(2) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Sn(2) atoms to form SCa4Sn2 octahedra that share corners with two equivalent S(2)Ca4Sn2 octahedra and corners with eight equivalent S(4)Ca2Sn2 trigonal pyramids. The corner-sharing octahedra are not tilted. In the third S site, S(3) is bonded in a 3-coordinate geometry to one Ca(1), one Sn(1), and one Sn(2) atom. In the fourth S site, S(4) is bonded to one Ca(2), one Ca(3), one Sn(1), and one Sn(2) atom to form distorted SCa2Sn2 trigonal pyramids that share corners with two equivalent S(2)Ca4Sn2 octahedra and edges with two equivalent S(4)Ca2Sn2 trigonal pyramids. The corner-sharing octahedral tilt angles range from 35-67°. In the fifth S site, S(5) is bonded in a 3-coordinate geometry to one Ca(3), one Sn(1), and one Sn(3) atom. In the sixth S site, S(6) is bonded in a distorted T-shaped geometry to one Ca(3), one Sn(1), and one Sn(3) atom. is represented by the CIF card [CIF]
data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.964
_cell_length_b   6.964
_cell_length_c   15.346
_cell_angle_alpha   86.950
_cell_angle_beta   86.950
_cell_angle_gamma   58.021
_symmetry_Int_Tables_number   1
_cell_volume   630.185
_cell_formula_units_Z   5
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  0.000  0.000  0.000  1.0
  Ca  Ca1  1  0.663  0.663  0.136  1.0
  Ca  Ca2  1  0.337  0.337  0.864  1.0
  Ca  Ca3  1  0.737  0.737  0.619  1.0
  Ca  Ca4  1  0.263  0.263  0.381  1.0
  Sn  Sn5  1  0.960  0.960  0.291  1.0
  Sn  Sn6  1  0.040  0.040  0.709  1.0
  Sn  Sn7  1  0.689  0.689  0.886  1.0
  Sn  Sn8  1  0.311  0.311  0.114  1.0
  Sn  Sn9  1  0.000  0.000  0.500  1.0
  S  S10  1  0.000  0.500  0.000  1.0
  S  S11  1  0.500  0.000  0.000  1.0
  S  S12  1  0.500  0.500  0.000  1.0
  S  S13  1  0.913  0.913  0.843  1.0
  S  S14  1  0.427  0.943  0.769  1.0
  S  S15  1  0.943  0.427  0.769  1.0
  S  S16  1  0.087  0.087  0.157  1.0
  S  S17  1  0.573  0.057  0.231  1.0
  S  S18  1  0.057  0.573  0.231  1.0
  S  S19  1  0.812  0.812  0.434  1.0
  S  S20  1  0.312  0.812  0.378  1.0
  S  S21  1  0.812  0.312  0.378  1.0
  S  S22  1  0.188  0.188  0.566  1.0
  S  S23  1  0.688  0.188  0.622  1.0
  S  S24  1  0.188  0.688  0.622  1.0
[/CIF]
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The crystal structure described by CaSnS3 crystallizes in the monoclinic C2/m space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 2-coordinate geometry to two equivalent S(2) and two equivalent S(3) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one S(2), two equivalent S(1), and two equivalent S(4) atoms. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to one S(5), two equivalent S(4), and two equivalent S(6) atoms. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one S(3), one S(5), two equivalent S(4), and two equivalent S(6) atoms to form a mixture of corner and face-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles range from 42-43°. In the second Sn site, Sn(2) is bonded to one S(2), one S(3), two equivalent S(1), and two equivalent S(4) atoms to form distorted corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles range from 0-43°. In the third Sn site, Sn(3) is bonded to two equivalent S(5) and four equivalent S(6) atoms to form face-sharing SnS6 octahedra. There are six inequivalent S sites. In the first S site, S(1) is bonded in a distorted square co-planar geometry to two equivalent Ca(2) and two equivalent Sn(2) atoms. In the second S site, S(2) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Sn(2) atoms to form SCa4Sn2 octahedra that share corners with two equivalent S(2)Ca4Sn2 octahedra and corners with eight equivalent S(4)Ca2Sn2 trigonal pyramids. The corner-sharing octahedra are not tilted. In the third S site, S(3) is bonded in a 3-coordinate geometry to one Ca(1), one Sn(1), and one Sn(2) atom. In the fourth S site, S(4) is bonded to one Ca(2), one Ca(3), one Sn(1), and one Sn(2) atom to form distorted SCa2Sn2 trigonal pyramids that share corners with two equivalent S(2)Ca4Sn2 octahedra and edges with two equivalent S(4)Ca2Sn2 trigonal pyramids. The corner-sharing octahedral tilt angles range from 35-67°. In the fifth S site, S(5) is bonded in a 3-coordinate geometry to one Ca(3), one Sn(1), and one Sn(3) atom. In the sixth S site, S(6) is bonded in a distorted T-shaped geometry to one Ca(3), one Sn(1), and one Sn(3) atom. is represented by the CIF card [CIF]
data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.964
_cell_length_b   6.964
_cell_length_c   15.346
_cell_angle_alpha   86.950
_cell_angle_beta   86.950
_cell_angle_gamma   58.021
_symmetry_Int_Tables_number   1
_cell_volume   630.185
_cell_formula_units_Z   5
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  0.000  0.000  0.000  1.0
  Ca  Ca1  1  0.663  0.663  0.136  1.0
  Ca  Ca2  1  0.337  0.337  0.864  1.0
  Ca  Ca3  1  0.737  0.737  0.619  1.0
  Ca  Ca4  1  0.263  0.263  0.381  1.0
  Sn  Sn5  1  0.960  0.960  0.291  1.0
  Sn  Sn6  1  0.040  0.040  0.709  1.0
  Sn  Sn7  1  0.689  0.689  0.886  1.0
  Sn  Sn8  1  0.311  0.311  0.114  1.0
  Sn  Sn9  1  0.000  0.000  0.500  1.0
  S  S10  1  0.000  0.500  0.000  1.0
  S  S11  1  0.500  0.000  0.000  1.0
  S  S12  1  0.500  0.500  0.000  1.0
  S  S13  1  0.913  0.913  0.843  1.0
  S  S14  1  0.427  0.943  0.769  1.0
  S  S15  1  0.943  0.427  0.769  1.0
  S  S16  1  0.087  0.087  0.157  1.0
  S  S17  1  0.573  0.057  0.231  1.0
  S  S18  1  0.057  0.573  0.231  1.0
  S  S19  1  0.812  0.812  0.434  1.0
  S  S20  1  0.312  0.812  0.378  1.0
  S  S21  1  0.812  0.312  0.378  1.0
  S  S22  1  0.188  0.188  0.566  1.0
  S  S23  1  0.688  0.188  0.622  1.0
  S  S24  1  0.188  0.688  0.622  1.0
[/CIF]
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