The material structure described by CaSn2S5 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 7-coordinate geometry to one S(1), one S(3), one S(4), two equivalent S(2), and two equivalent S(5) atoms. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one S(2), one S(3), one S(4), and one S(5) atom to form corner-sharing SnS4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-64°. In the second Sn site, Sn(2) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form SnS6 octahedra that share corners with two equivalent Sn(3)S6 octahedra and corners with four equivalent Sn(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the third Sn site, Sn(3) is bonded to two equivalent S(1), two equivalent S(4), and two equivalent S(5) atoms to form SnS6 octahedra that share corners with two equivalent Sn(2)S6 octahedra and corners with four equivalent Sn(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are five inequivalent S sites. In the first S site, S(1) is bonded in a trigonal planar geometry to one Ca(1), one Sn(2), and one Sn(3) atom. In the second S site, S(2) is bonded to two equivalent Ca(1), one Sn(1), and one Sn(2) atom to form a mixture of distorted corner and edge-sharing SCa2Sn2 tetrahedra. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one Ca(1), one Sn(1), and one Sn(2) atom. In the fourth S site, S(4) is bonded in a distorted T-shaped geometry to one Ca(1), one Sn(1), and one Sn(3) atom. In the fifth S site, S(5) is bonded to two equivalent Ca(1), one Sn(1), and one Sn(3) atom to form a mixture of distorted corner and edge-sharing SCa2Sn2 tetrahedra. is represented by the CIF card [CIF]
data_CaSn2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.094
_cell_length_b   7.156
_cell_length_c   9.081
_cell_angle_alpha   104.833
_cell_angle_beta   103.881
_cell_angle_gamma   105.778
_symmetry_Int_Tables_number   1
_cell_volume   404.361
_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  0.654  0.337  0.257  1.0
  Ca  Ca1  1  0.346  0.663  0.743  1.0
  Sn  Sn2  1  0.322  0.678  0.249  1.0
  Sn  Sn3  1  0.678  0.322  0.751  1.0
  Sn  Sn4  1  0.000  0.000  0.000  1.0
  Sn  Sn5  1  0.000  0.000  0.500  1.0
  S  S6  1  0.905  0.094  0.251  1.0
  S  S7  1  0.095  0.906  0.749  1.0
  S  S8  1  0.665  0.091  0.904  1.0
  S  S9  1  0.335  0.909  0.096  1.0
  S  S10  1  0.278  0.358  0.048  1.0
  S  S11  1  0.722  0.642  0.952  1.0
  S  S12  1  0.637  0.734  0.462  1.0
  S  S13  1  0.363  0.266  0.538  1.0
  S  S14  1  0.922  0.339  0.604  1.0
  S  S15  1  0.078  0.661  0.396  1.0
[/CIF]
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The material structure described by CaSn2S5 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 7-coordinate geometry to one S(1), one S(3), one S(4), two equivalent S(2), and two equivalent S(5) atoms. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one S(2), one S(3), one S(4), and one S(5) atom to form corner-sharing SnS4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-64°. In the second Sn site, Sn(2) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form SnS6 octahedra that share corners with two equivalent Sn(3)S6 octahedra and corners with four equivalent Sn(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the third Sn site, Sn(3) is bonded to two equivalent S(1), two equivalent S(4), and two equivalent S(5) atoms to form SnS6 octahedra that share corners with two equivalent Sn(2)S6 octahedra and corners with four equivalent Sn(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are five inequivalent S sites. In the first S site, S(1) is bonded in a trigonal planar geometry to one Ca(1), one Sn(2), and one Sn(3) atom. In the second S site, S(2) is bonded to two equivalent Ca(1), one Sn(1), and one Sn(2) atom to form a mixture of distorted corner and edge-sharing SCa2Sn2 tetrahedra. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one Ca(1), one Sn(1), and one Sn(2) atom. In the fourth S site, S(4) is bonded in a distorted T-shaped geometry to one Ca(1), one Sn(1), and one Sn(3) atom. In the fifth S site, S(5) is bonded to two equivalent Ca(1), one Sn(1), and one Sn(3) atom to form a mixture of distorted corner and edge-sharing SCa2Sn2 tetrahedra. is represented by the CIF card [CIF]
data_CaSn2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.094
_cell_length_b   7.156
_cell_length_c   9.081
_cell_angle_alpha   104.833
_cell_angle_beta   103.881
_cell_angle_gamma   105.778
_symmetry_Int_Tables_number   1
_cell_volume   404.361
_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  0.654  0.337  0.257  1.0
  Ca  Ca1  1  0.346  0.663  0.743  1.0
  Sn  Sn2  1  0.322  0.678  0.249  1.0
  Sn  Sn3  1  0.678  0.322  0.751  1.0
  Sn  Sn4  1  0.000  0.000  0.000  1.0
  Sn  Sn5  1  0.000  0.000  0.500  1.0
  S  S6  1  0.905  0.094  0.251  1.0
  S  S7  1  0.095  0.906  0.749  1.0
  S  S8  1  0.665  0.091  0.904  1.0
  S  S9  1  0.335  0.909  0.096  1.0
  S  S10  1  0.278  0.358  0.048  1.0
  S  S11  1  0.722  0.642  0.952  1.0
  S  S12  1  0.637  0.734  0.462  1.0
  S  S13  1  0.363  0.266  0.538  1.0
  S  S14  1  0.922  0.339  0.604  1.0
  S  S15  1  0.078  0.661  0.396  1.0
[/CIF]
.