The material structure described by CaSn4S9 crystallizes in the monoclinic P2/c space group. Ca(1) is bonded in a 6-coordinate geometry to two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one S(2), one S(5), two equivalent S(3), and two equivalent S(4) atoms to form a mixture of corner and edge-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles range from 41-61°. In the second Sn site, Sn(2) is bonded to one S(1), one S(2), one S(4), one S(5), and two equivalent S(3) atoms to form a mixture of face, corner, and edge-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles range from 41-53°. There are five inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one Ca(1), one Sn(2), and one S(1) atom. In the second S site, S(2) is bonded in a trigonal non-coplanar geometry to one Ca(1), one Sn(1), and one Sn(2) atom. In the third S site, S(3) is bonded to two equivalent Sn(1) and two equivalent Sn(2) atoms to form edge-sharing SSn4 trigonal pyramids. In the fourth S site, S(4) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Sn(2), and two equivalent Sn(1) atoms. In the fifth S site, S(5) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sn(1) and two equivalent Sn(2) atoms. is represented by the CIF card [CIF]
data_CaSn4S9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.876
_cell_length_b   8.291
_cell_length_c   12.310
_cell_angle_alpha   100.693
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   689.637
_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  0.222  0.000  0.250  1.0
  Ca  Ca1  1  0.778  0.000  0.750  1.0
  Sn  Sn2  1  0.222  0.426  0.061  1.0
  Sn  Sn3  1  0.222  0.574  0.439  1.0
  Sn  Sn4  1  0.778  0.574  0.939  1.0
  Sn  Sn5  1  0.778  0.426  0.561  1.0
  Sn  Sn6  1  0.700  0.307  0.162  1.0
  Sn  Sn7  1  0.700  0.693  0.338  1.0
  Sn  Sn8  1  0.300  0.693  0.838  1.0
  Sn  Sn9  1  0.300  0.307  0.662  1.0
  S  S10  1  0.846  0.021  0.170  1.0
  S  S11  1  0.846  0.979  0.330  1.0
  S  S12  1  0.154  0.979  0.830  1.0
  S  S13  1  0.154  0.021  0.670  1.0
  S  S14  1  0.387  0.164  0.095  1.0
  S  S15  1  0.387  0.836  0.405  1.0
  S  S16  1  0.613  0.836  0.905  1.0
  S  S17  1  0.613  0.164  0.595  1.0
  S  S18  1  0.434  0.396  0.865  1.0
  S  S19  1  0.434  0.604  0.635  1.0
  S  S20  1  0.566  0.604  0.135  1.0
  S  S21  1  0.566  0.396  0.365  1.0
  S  S22  1  0.895  0.277  0.980  1.0
  S  S23  1  0.895  0.723  0.520  1.0
  S  S24  1  0.105  0.723  0.020  1.0
  S  S25  1  0.105  0.277  0.480  1.0
  S  S26  1  0.024  0.500  0.250  1.0
  S  S27  1  0.976  0.500  0.750  1.0
[/CIF]
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The material structure described by CaSn4S9 crystallizes in the monoclinic P2/c space group. Ca(1) is bonded in a 6-coordinate geometry to two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one S(2), one S(5), two equivalent S(3), and two equivalent S(4) atoms to form a mixture of corner and edge-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles range from 41-61°. In the second Sn site, Sn(2) is bonded to one S(1), one S(2), one S(4), one S(5), and two equivalent S(3) atoms to form a mixture of face, corner, and edge-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles range from 41-53°. There are five inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one Ca(1), one Sn(2), and one S(1) atom. In the second S site, S(2) is bonded in a trigonal non-coplanar geometry to one Ca(1), one Sn(1), and one Sn(2) atom. In the third S site, S(3) is bonded to two equivalent Sn(1) and two equivalent Sn(2) atoms to form edge-sharing SSn4 trigonal pyramids. In the fourth S site, S(4) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Sn(2), and two equivalent Sn(1) atoms. In the fifth S site, S(5) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sn(1) and two equivalent Sn(2) atoms. is represented by the CIF card [CIF]
data_CaSn4S9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.876
_cell_length_b   8.291
_cell_length_c   12.310
_cell_angle_alpha   100.693
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   689.637
_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  0.222  0.000  0.250  1.0
  Ca  Ca1  1  0.778  0.000  0.750  1.0
  Sn  Sn2  1  0.222  0.426  0.061  1.0
  Sn  Sn3  1  0.222  0.574  0.439  1.0
  Sn  Sn4  1  0.778  0.574  0.939  1.0
  Sn  Sn5  1  0.778  0.426  0.561  1.0
  Sn  Sn6  1  0.700  0.307  0.162  1.0
  Sn  Sn7  1  0.700  0.693  0.338  1.0
  Sn  Sn8  1  0.300  0.693  0.838  1.0
  Sn  Sn9  1  0.300  0.307  0.662  1.0
  S  S10  1  0.846  0.021  0.170  1.0
  S  S11  1  0.846  0.979  0.330  1.0
  S  S12  1  0.154  0.979  0.830  1.0
  S  S13  1  0.154  0.021  0.670  1.0
  S  S14  1  0.387  0.164  0.095  1.0
  S  S15  1  0.387  0.836  0.405  1.0
  S  S16  1  0.613  0.836  0.905  1.0
  S  S17  1  0.613  0.164  0.595  1.0
  S  S18  1  0.434  0.396  0.865  1.0
  S  S19  1  0.434  0.604  0.635  1.0
  S  S20  1  0.566  0.604  0.135  1.0
  S  S21  1  0.566  0.396  0.365  1.0
  S  S22  1  0.895  0.277  0.980  1.0
  S  S23  1  0.895  0.723  0.520  1.0
  S  S24  1  0.105  0.723  0.020  1.0
  S  S25  1  0.105  0.277  0.480  1.0
  S  S26  1  0.024  0.500  0.250  1.0
  S  S27  1  0.976  0.500  0.750  1.0
[/CIF]
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