The compound described by BaSn2S5 crystallizes in the orthorhombic Pccn space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent S(3), four equivalent S(1), and four equivalent S(2) atoms. Sn(1) is bonded to one S(3), two equivalent S(1), and two equivalent S(2) atoms to form a mixture of corner and edge-sharing SnS5 trigonal bipyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba(1) and two equivalent Sn(1) atoms. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba(1) and two equivalent Sn(1) atoms. In the third S site, S(3) is bonded in a distorted see-saw-like geometry to two equivalent Ba(1) and two equivalent Sn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSn2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.706
_cell_length_b   10.757
_cell_length_c   11.603
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   837.075
_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  0.250  0.250  0.800  1.0
  Ba  Ba1  1  0.750  0.750  0.700  1.0
  Ba  Ba2  1  0.750  0.750  0.200  1.0
  Ba  Ba3  1  0.250  0.250  0.300  1.0
  Sn  Sn4  1  0.247  0.559  0.527  1.0
  Sn  Sn5  1  0.253  0.941  0.527  1.0
  Sn  Sn6  1  0.747  0.441  0.973  1.0
  Sn  Sn7  1  0.753  0.059  0.973  1.0
  Sn  Sn8  1  0.753  0.441  0.473  1.0
  Sn  Sn9  1  0.747  0.059  0.473  1.0
  Sn  Sn10  1  0.253  0.559  0.027  1.0
  Sn  Sn11  1  0.247  0.941  0.027  1.0
  S  S12  1  0.071  0.134  0.564  1.0
  S  S13  1  0.429  0.366  0.564  1.0
  S  S14  1  0.571  0.866  0.936  1.0
  S  S15  1  0.929  0.634  0.936  1.0
  S  S16  1  0.929  0.866  0.436  1.0
  S  S17  1  0.571  0.634  0.436  1.0
  S  S18  1  0.429  0.134  0.064  1.0
  S  S19  1  0.071  0.366  0.064  1.0
  S  S20  1  0.050  0.972  0.853  1.0
  S  S21  1  0.450  0.528  0.853  1.0
  S  S22  1  0.550  0.028  0.647  1.0
  S  S23  1  0.950  0.472  0.647  1.0
  S  S24  1  0.950  0.028  0.147  1.0
  S  S25  1  0.550  0.472  0.147  1.0
  S  S26  1  0.450  0.972  0.353  1.0
  S  S27  1  0.050  0.528  0.353  1.0
  S  S28  1  0.750  0.250  0.850  1.0
  S  S29  1  0.250  0.750  0.650  1.0
  S  S30  1  0.250  0.750  0.150  1.0
  S  S31  1  0.750  0.250  0.350  1.0
[/CIF]
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The compound described by BaSn2S5 crystallizes in the orthorhombic Pccn space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent S(3), four equivalent S(1), and four equivalent S(2) atoms. Sn(1) is bonded to one S(3), two equivalent S(1), and two equivalent S(2) atoms to form a mixture of corner and edge-sharing SnS5 trigonal bipyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba(1) and two equivalent Sn(1) atoms. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba(1) and two equivalent Sn(1) atoms. In the third S site, S(3) is bonded in a distorted see-saw-like geometry to two equivalent Ba(1) and two equivalent Sn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSn2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.706
_cell_length_b   10.757
_cell_length_c   11.603
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   837.075
_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  0.250  0.250  0.800  1.0
  Ba  Ba1  1  0.750  0.750  0.700  1.0
  Ba  Ba2  1  0.750  0.750  0.200  1.0
  Ba  Ba3  1  0.250  0.250  0.300  1.0
  Sn  Sn4  1  0.247  0.559  0.527  1.0
  Sn  Sn5  1  0.253  0.941  0.527  1.0
  Sn  Sn6  1  0.747  0.441  0.973  1.0
  Sn  Sn7  1  0.753  0.059  0.973  1.0
  Sn  Sn8  1  0.753  0.441  0.473  1.0
  Sn  Sn9  1  0.747  0.059  0.473  1.0
  Sn  Sn10  1  0.253  0.559  0.027  1.0
  Sn  Sn11  1  0.247  0.941  0.027  1.0
  S  S12  1  0.071  0.134  0.564  1.0
  S  S13  1  0.429  0.366  0.564  1.0
  S  S14  1  0.571  0.866  0.936  1.0
  S  S15  1  0.929  0.634  0.936  1.0
  S  S16  1  0.929  0.866  0.436  1.0
  S  S17  1  0.571  0.634  0.436  1.0
  S  S18  1  0.429  0.134  0.064  1.0
  S  S19  1  0.071  0.366  0.064  1.0
  S  S20  1  0.050  0.972  0.853  1.0
  S  S21  1  0.450  0.528  0.853  1.0
  S  S22  1  0.550  0.028  0.647  1.0
  S  S23  1  0.950  0.472  0.647  1.0
  S  S24  1  0.950  0.028  0.147  1.0
  S  S25  1  0.550  0.472  0.147  1.0
  S  S26  1  0.450  0.972  0.353  1.0
  S  S27  1  0.050  0.528  0.353  1.0
  S  S28  1  0.750  0.250  0.850  1.0
  S  S29  1  0.250  0.750  0.650  1.0
  S  S30  1  0.250  0.750  0.150  1.0
  S  S31  1  0.750  0.250  0.350  1.0
[/CIF]
.