The structure described by Ba3SnS5 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted q6 geometry to two equivalent S(1) and eight equivalent S(2) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent S(1) and six equivalent S(2) atoms. Sn(1) is bonded in a tetrahedral geometry to four equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ba(1) and four equivalent Ba(2) atoms to form SBa6 octahedra that share corners with six equivalent S(1)Ba6 octahedra, corners with sixteen equivalent S(2)Ba5Sn octahedra, and faces with eight equivalent S(2)Ba5Sn octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the second S site, S(2) is bonded to two equivalent Ba(1), three equivalent Ba(2), and one Sn(1) atom to form distorted SBa5Sn octahedra that share corners with four equivalent S(1)Ba6 octahedra, corners with ten equivalent S(2)Ba5Sn octahedra, edges with eight equivalent S(2)Ba5Sn octahedra, faces with two equivalent S(2)Ba5Sn octahedra, and faces with two equivalent S(1)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 32-65°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3SnS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.465
_cell_length_b   9.465
_cell_length_c   9.465
_cell_angle_alpha   126.187
_cell_angle_beta   126.187
_cell_angle_gamma   79.581
_symmetry_Int_Tables_number   1
_cell_volume   533.738
_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
  Ba  Ba0  1  0.250  0.250  0.000  1.0
  Ba  Ba1  1  0.750  0.750  0.000  1.0
  Ba  Ba2  1  0.836  0.664  0.500  1.0
  Ba  Ba3  1  0.164  0.336  0.500  1.0
  Ba  Ba4  1  0.336  0.836  0.172  1.0
  Ba  Ba5  1  0.664  0.164  0.828  1.0
  Sn  Sn6  1  0.250  0.750  0.500  1.0
  Sn  Sn7  1  0.750  0.250  0.500  1.0
  S  S8  1  0.500  0.500  0.000  1.0
  S  S9  1  0.000  0.000  0.000  1.0
  S  S10  1  0.506  0.701  0.500  1.0
  S  S11  1  0.201  0.006  0.500  1.0
  S  S12  1  0.006  0.506  0.804  1.0
  S  S13  1  0.701  0.201  0.196  1.0
  S  S14  1  0.494  0.299  0.500  1.0
  S  S15  1  0.799  0.994  0.500  1.0
  S  S16  1  0.994  0.494  0.196  1.0
  S  S17  1  0.299  0.799  0.804  1.0
[/CIF]
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The structure described by Ba3SnS5 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted q6 geometry to two equivalent S(1) and eight equivalent S(2) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent S(1) and six equivalent S(2) atoms. Sn(1) is bonded in a tetrahedral geometry to four equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ba(1) and four equivalent Ba(2) atoms to form SBa6 octahedra that share corners with six equivalent S(1)Ba6 octahedra, corners with sixteen equivalent S(2)Ba5Sn octahedra, and faces with eight equivalent S(2)Ba5Sn octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the second S site, S(2) is bonded to two equivalent Ba(1), three equivalent Ba(2), and one Sn(1) atom to form distorted SBa5Sn octahedra that share corners with four equivalent S(1)Ba6 octahedra, corners with ten equivalent S(2)Ba5Sn octahedra, edges with eight equivalent S(2)Ba5Sn octahedra, faces with two equivalent S(2)Ba5Sn octahedra, and faces with two equivalent S(1)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 32-65°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3SnS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.465
_cell_length_b   9.465
_cell_length_c   9.465
_cell_angle_alpha   126.187
_cell_angle_beta   126.187
_cell_angle_gamma   79.581
_symmetry_Int_Tables_number   1
_cell_volume   533.738
_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
  Ba  Ba0  1  0.250  0.250  0.000  1.0
  Ba  Ba1  1  0.750  0.750  0.000  1.0
  Ba  Ba2  1  0.836  0.664  0.500  1.0
  Ba  Ba3  1  0.164  0.336  0.500  1.0
  Ba  Ba4  1  0.336  0.836  0.172  1.0
  Ba  Ba5  1  0.664  0.164  0.828  1.0
  Sn  Sn6  1  0.250  0.750  0.500  1.0
  Sn  Sn7  1  0.750  0.250  0.500  1.0
  S  S8  1  0.500  0.500  0.000  1.0
  S  S9  1  0.000  0.000  0.000  1.0
  S  S10  1  0.506  0.701  0.500  1.0
  S  S11  1  0.201  0.006  0.500  1.0
  S  S12  1  0.006  0.506  0.804  1.0
  S  S13  1  0.701  0.201  0.196  1.0
  S  S14  1  0.494  0.299  0.500  1.0
  S  S15  1  0.799  0.994  0.500  1.0
  S  S16  1  0.994  0.494  0.196  1.0
  S  S17  1  0.299  0.799  0.804  1.0
[/CIF]
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