The crystal structure described by Ca3SnS5 crystallizes in the hexagonal P6_3cm space group. Ca(1) is bonded in a 7-coordinate geometry to three equivalent S(2) and four equivalent S(1) atoms. Sn(1) is bonded to six equivalent S(2) atoms to form distorted face-sharing SnS6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to six equivalent Ca(1) atoms to form distorted SCa6 octahedra that share corners with six equivalent S(1)Ca6 octahedra, corners with six equivalent S(2)Ca3Sn2 trigonal bipyramids, edges with three equivalent S(1)Ca6 octahedra, edges with six equivalent S(2)Ca3Sn2 trigonal bipyramids, and faces with two equivalent S(1)Ca6 octahedra. The corner-sharing octahedral tilt angles are 24°. In the second S site, S(2) is bonded to three equivalent Ca(1) and two equivalent Sn(1) atoms to form SCa3Sn2 trigonal bipyramids that share corners with four equivalent S(1)Ca6 octahedra, corners with ten equivalent S(2)Ca3Sn2 trigonal bipyramids, edges with four equivalent S(1)Ca6 octahedra, and faces with two equivalent S(2)Ca3Sn2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 51-55°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3SnS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.072
_cell_length_b   8.072
_cell_length_c   7.144
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   403.085
_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  0.578  0.578  0.672  1.0
  Ca  Ca1  1  0.000  0.422  0.672  1.0
  Ca  Ca2  1  0.422  0.000  0.672  1.0
  Ca  Ca3  1  0.422  0.422  0.172  1.0
  Ca  Ca4  1  0.000  0.578  0.172  1.0
  Ca  Ca5  1  0.578  0.000  0.172  1.0
  Sn  Sn6  1  0.000  0.000  0.406  1.0
  Sn  Sn7  1  0.000  0.000  0.906  1.0
  S  S8  1  0.667  0.333  0.415  1.0
  S  S9  1  0.333  0.667  0.415  1.0
  S  S10  1  0.333  0.667  0.915  1.0
  S  S11  1  0.667  0.333  0.915  1.0
  S  S12  1  0.763  0.000  0.656  1.0
  S  S13  1  0.237  0.237  0.656  1.0
  S  S14  1  0.000  0.763  0.656  1.0
  S  S15  1  0.237  0.000  0.156  1.0
  S  S16  1  0.763  0.763  0.156  1.0
  S  S17  1  0.000  0.237  0.156  1.0
[/CIF]
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The crystal structure described by Ca3SnS5 crystallizes in the hexagonal P6_3cm space group. Ca(1) is bonded in a 7-coordinate geometry to three equivalent S(2) and four equivalent S(1) atoms. Sn(1) is bonded to six equivalent S(2) atoms to form distorted face-sharing SnS6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to six equivalent Ca(1) atoms to form distorted SCa6 octahedra that share corners with six equivalent S(1)Ca6 octahedra, corners with six equivalent S(2)Ca3Sn2 trigonal bipyramids, edges with three equivalent S(1)Ca6 octahedra, edges with six equivalent S(2)Ca3Sn2 trigonal bipyramids, and faces with two equivalent S(1)Ca6 octahedra. The corner-sharing octahedral tilt angles are 24°. In the second S site, S(2) is bonded to three equivalent Ca(1) and two equivalent Sn(1) atoms to form SCa3Sn2 trigonal bipyramids that share corners with four equivalent S(1)Ca6 octahedra, corners with ten equivalent S(2)Ca3Sn2 trigonal bipyramids, edges with four equivalent S(1)Ca6 octahedra, and faces with two equivalent S(2)Ca3Sn2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 51-55°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3SnS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.072
_cell_length_b   8.072
_cell_length_c   7.144
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   403.085
_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  0.578  0.578  0.672  1.0
  Ca  Ca1  1  0.000  0.422  0.672  1.0
  Ca  Ca2  1  0.422  0.000  0.672  1.0
  Ca  Ca3  1  0.422  0.422  0.172  1.0
  Ca  Ca4  1  0.000  0.578  0.172  1.0
  Ca  Ca5  1  0.578  0.000  0.172  1.0
  Sn  Sn6  1  0.000  0.000  0.406  1.0
  Sn  Sn7  1  0.000  0.000  0.906  1.0
  S  S8  1  0.667  0.333  0.415  1.0
  S  S9  1  0.333  0.667  0.415  1.0
  S  S10  1  0.333  0.667  0.915  1.0
  S  S11  1  0.667  0.333  0.915  1.0
  S  S12  1  0.763  0.000  0.656  1.0
  S  S13  1  0.237  0.237  0.656  1.0
  S  S14  1  0.000  0.763  0.656  1.0
  S  S15  1  0.237  0.000  0.156  1.0
  S  S16  1  0.763  0.763  0.156  1.0
  S  S17  1  0.000  0.237  0.156  1.0
[/CIF]
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