The material structure described by BaSnS3 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 9-coordinate geometry to two equivalent S(2), three equivalent S(1), and four equivalent S(3) atoms. Sn(1) is bonded to one S(3), two equivalent S(1), and three equivalent S(2) atoms to form edge-sharing SnS6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Ba(1) and two equivalent Sn(1) atoms to form distorted SBa3Sn2 trigonal bipyramids that share corners with six equivalent S(3)Ba4Sn square pyramids, corners with six equivalent S(2)Ba2Sn3 trigonal bipyramids, edges with four equivalent S(3)Ba4Sn square pyramids, edges with three equivalent S(2)Ba2Sn3 trigonal bipyramids, and edges with four equivalent S(1)Ba3Sn2 trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent Ba(1) and three equivalent Sn(1) atoms to form distorted SBa2Sn3 trigonal bipyramids that share corners with three equivalent S(3)Ba4Sn square pyramids, corners with four equivalent S(2)Ba2Sn3 trigonal bipyramids, corners with six equivalent S(1)Ba3Sn2 trigonal bipyramids, edges with four equivalent S(3)Ba4Sn square pyramids, edges with two equivalent S(2)Ba2Sn3 trigonal bipyramids, and edges with three equivalent S(1)Ba3Sn2 trigonal bipyramids. In the third S site, S(3) is bonded to four equivalent Ba(1) and one Sn(1) atom to form distorted SBa4Sn square pyramids that share corners with four equivalent S(3)Ba4Sn square pyramids, corners with three equivalent S(2)Ba2Sn3 trigonal bipyramids, corners with six equivalent S(1)Ba3Sn2 trigonal bipyramids, edges with four equivalent S(3)Ba4Sn square pyramids, edges with four equivalent S(2)Ba2Sn3 trigonal bipyramids, and edges with four equivalent S(1)Ba3Sn2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.960
_cell_length_b   8.608
_cell_length_c   14.698
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   501.066
_cell_formula_units_Z   4
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  0.750  0.577  0.674  1.0
  Ba  Ba1  1  0.250  0.923  0.174  1.0
  Ba  Ba2  1  0.250  0.423  0.326  1.0
  Ba  Ba3  1  0.750  0.077  0.826  1.0
  Sn  Sn4  1  0.250  0.667  0.944  1.0
  Sn  Sn5  1  0.750  0.333  0.056  1.0
  Sn  Sn6  1  0.250  0.167  0.556  1.0
  Sn  Sn7  1  0.750  0.833  0.444  1.0
  S  S8  1  0.250  0.663  0.502  1.0
  S  S9  1  0.750  0.837  0.002  1.0
  S  S10  1  0.250  0.028  0.400  1.0
  S  S11  1  0.750  0.472  0.900  1.0
  S  S12  1  0.250  0.528  0.100  1.0
  S  S13  1  0.250  0.287  0.708  1.0
  S  S14  1  0.750  0.213  0.208  1.0
  S  S15  1  0.250  0.787  0.792  1.0
  S  S16  1  0.750  0.713  0.292  1.0
  S  S17  1  0.750  0.337  0.498  1.0
  S  S18  1  0.250  0.163  0.998  1.0
  S  S19  1  0.750  0.972  0.600  1.0
[/CIF]
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The material structure described by BaSnS3 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 9-coordinate geometry to two equivalent S(2), three equivalent S(1), and four equivalent S(3) atoms. Sn(1) is bonded to one S(3), two equivalent S(1), and three equivalent S(2) atoms to form edge-sharing SnS6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Ba(1) and two equivalent Sn(1) atoms to form distorted SBa3Sn2 trigonal bipyramids that share corners with six equivalent S(3)Ba4Sn square pyramids, corners with six equivalent S(2)Ba2Sn3 trigonal bipyramids, edges with four equivalent S(3)Ba4Sn square pyramids, edges with three equivalent S(2)Ba2Sn3 trigonal bipyramids, and edges with four equivalent S(1)Ba3Sn2 trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent Ba(1) and three equivalent Sn(1) atoms to form distorted SBa2Sn3 trigonal bipyramids that share corners with three equivalent S(3)Ba4Sn square pyramids, corners with four equivalent S(2)Ba2Sn3 trigonal bipyramids, corners with six equivalent S(1)Ba3Sn2 trigonal bipyramids, edges with four equivalent S(3)Ba4Sn square pyramids, edges with two equivalent S(2)Ba2Sn3 trigonal bipyramids, and edges with three equivalent S(1)Ba3Sn2 trigonal bipyramids. In the third S site, S(3) is bonded to four equivalent Ba(1) and one Sn(1) atom to form distorted SBa4Sn square pyramids that share corners with four equivalent S(3)Ba4Sn square pyramids, corners with three equivalent S(2)Ba2Sn3 trigonal bipyramids, corners with six equivalent S(1)Ba3Sn2 trigonal bipyramids, edges with four equivalent S(3)Ba4Sn square pyramids, edges with four equivalent S(2)Ba2Sn3 trigonal bipyramids, and edges with four equivalent S(1)Ba3Sn2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.960
_cell_length_b   8.608
_cell_length_c   14.698
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   501.066
_cell_formula_units_Z   4
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  0.750  0.577  0.674  1.0
  Ba  Ba1  1  0.250  0.923  0.174  1.0
  Ba  Ba2  1  0.250  0.423  0.326  1.0
  Ba  Ba3  1  0.750  0.077  0.826  1.0
  Sn  Sn4  1  0.250  0.667  0.944  1.0
  Sn  Sn5  1  0.750  0.333  0.056  1.0
  Sn  Sn6  1  0.250  0.167  0.556  1.0
  Sn  Sn7  1  0.750  0.833  0.444  1.0
  S  S8  1  0.250  0.663  0.502  1.0
  S  S9  1  0.750  0.837  0.002  1.0
  S  S10  1  0.250  0.028  0.400  1.0
  S  S11  1  0.750  0.472  0.900  1.0
  S  S12  1  0.250  0.528  0.100  1.0
  S  S13  1  0.250  0.287  0.708  1.0
  S  S14  1  0.750  0.213  0.208  1.0
  S  S15  1  0.250  0.787  0.792  1.0
  S  S16  1  0.750  0.713  0.292  1.0
  S  S17  1  0.750  0.337  0.498  1.0
  S  S18  1  0.250  0.163  0.998  1.0
  S  S19  1  0.750  0.972  0.600  1.0
[/CIF]
.