The material described by BaSn3S4 crystallizes in the monoclinic Pm space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent Sn(2), one S(1), one S(2), and four equivalent S(4) atoms. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a distorted rectangular see-saw-like geometry to one S(1), one S(2), and two equivalent S(3) atoms. In the second Sn site, Sn(2) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one S(3), and two equivalent S(2) atoms. In the third Sn site, Sn(3) is bonded in a distorted T-shaped geometry to one S(4) and two equivalent S(1) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Ba(1), one Sn(1), and two equivalent Sn(3) atoms to form distorted SBaSn3 tetrahedra that share corners with two equivalent S(4)Ba4Sn square pyramids, corners with two equivalent S(1)BaSn3 tetrahedra, corners with two equivalent S(2)BaSn3 tetrahedra, and edges with two equivalent S(4)Ba4Sn square pyramids. In the second S site, S(2) is bonded to one Ba(1), one Sn(1), and two equivalent Sn(2) atoms to form distorted SBaSn3 tetrahedra that share corners with four equivalent S(4)Ba4Sn square pyramids, corners with two equivalent S(1)BaSn3 tetrahedra, and corners with two equivalent S(2)BaSn3 tetrahedra. In the third S site, S(3) is bonded in a trigonal non-coplanar geometry to one Sn(2) and two equivalent Sn(1) atoms. In the fourth S site, S(4) is bonded to four equivalent Ba(1) and one Sn(3) atom to form SBa4Sn square pyramids that share corners with four equivalent S(4)Ba4Sn square pyramids, corners with two equivalent S(1)BaSn3 tetrahedra, corners with four equivalent S(2)BaSn3 tetrahedra, edges with four equivalent S(4)Ba4Sn square pyramids, and edges with two equivalent S(1)BaSn3 tetrahedra. is represented by the CIF card [CIF]
data_BaSn3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.205
_cell_length_b   4.449
_cell_length_c   11.746
_cell_angle_alpha   90.496
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   219.740
_cell_formula_units_Z   1
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  0.418  0.613  1.0
  Sn  Sn1  1  0.250  0.150  0.106  1.0
  Sn  Sn2  1  0.750  0.633  0.359  1.0
  Sn  Sn3  1  0.750  0.870  0.880  1.0
  S  S4  1  0.250  0.482  0.882  1.0
  S  S5  1  0.250  0.009  0.351  1.0
  S  S6  1  0.750  0.517  0.148  1.0
  S  S7  1  0.750  0.921  0.662  1.0
[/CIF]
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The material described by BaSn3S4 crystallizes in the monoclinic Pm space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent Sn(2), one S(1), one S(2), and four equivalent S(4) atoms. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a distorted rectangular see-saw-like geometry to one S(1), one S(2), and two equivalent S(3) atoms. In the second Sn site, Sn(2) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one S(3), and two equivalent S(2) atoms. In the third Sn site, Sn(3) is bonded in a distorted T-shaped geometry to one S(4) and two equivalent S(1) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Ba(1), one Sn(1), and two equivalent Sn(3) atoms to form distorted SBaSn3 tetrahedra that share corners with two equivalent S(4)Ba4Sn square pyramids, corners with two equivalent S(1)BaSn3 tetrahedra, corners with two equivalent S(2)BaSn3 tetrahedra, and edges with two equivalent S(4)Ba4Sn square pyramids. In the second S site, S(2) is bonded to one Ba(1), one Sn(1), and two equivalent Sn(2) atoms to form distorted SBaSn3 tetrahedra that share corners with four equivalent S(4)Ba4Sn square pyramids, corners with two equivalent S(1)BaSn3 tetrahedra, and corners with two equivalent S(2)BaSn3 tetrahedra. In the third S site, S(3) is bonded in a trigonal non-coplanar geometry to one Sn(2) and two equivalent Sn(1) atoms. In the fourth S site, S(4) is bonded to four equivalent Ba(1) and one Sn(3) atom to form SBa4Sn square pyramids that share corners with four equivalent S(4)Ba4Sn square pyramids, corners with two equivalent S(1)BaSn3 tetrahedra, corners with four equivalent S(2)BaSn3 tetrahedra, edges with four equivalent S(4)Ba4Sn square pyramids, and edges with two equivalent S(1)BaSn3 tetrahedra. is represented by the CIF card [CIF]
data_BaSn3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.205
_cell_length_b   4.449
_cell_length_c   11.746
_cell_angle_alpha   90.496
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   219.740
_cell_formula_units_Z   1
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  0.418  0.613  1.0
  Sn  Sn1  1  0.250  0.150  0.106  1.0
  Sn  Sn2  1  0.750  0.633  0.359  1.0
  Sn  Sn3  1  0.750  0.870  0.880  1.0
  S  S4  1  0.250  0.482  0.882  1.0
  S  S5  1  0.250  0.009  0.351  1.0
  S  S6  1  0.750  0.517  0.148  1.0
  S  S7  1  0.750  0.921  0.662  1.0
[/CIF]
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