The structure described by BaS3 is Barium trisulfide structured and crystallizes in the tetragonal P-42_1m space group. Ba(1) is bonded to four equivalent S(2) and eight equivalent S(1) atoms to form distorted BaS12 cuboctahedra that share corners with twelve equivalent Ba(1)S12 cuboctahedra, corners with eight equivalent S(1)Ba4S trigonal bipyramids, and faces with six equivalent Ba(1)S12 cuboctahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to four equivalent Ba(1) and one S(2) atom to form distorted SBa4S trigonal bipyramids that share corners with four equivalent Ba(1)S12 cuboctahedra, corners with thirteen equivalent S(1)Ba4S trigonal bipyramids, and edges with eight equivalent S(1)Ba4S trigonal bipyramids. In the second S site, S(2) is bonded in a 6-coordinate geometry to four equivalent Ba(1) and two equivalent S(1) atoms. is represented by the CIF file [CIF]
data_BaS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.216
_cell_length_b   6.952
_cell_length_c   6.952
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   203.758
_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  0.000  0.500  0.500  1.0
  Ba  Ba1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.475  0.822  0.322  1.0
  S  S3  1  0.525  0.322  0.178  1.0
  S  S4  1  0.212  0.000  0.500  1.0
  S  S5  1  0.788  0.500  0.000  1.0
  S  S6  1  0.475  0.178  0.678  1.0
  S  S7  1  0.525  0.678  0.822  1.0
[/CIF]
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The structure described by BaS3 is Barium trisulfide structured and crystallizes in the tetragonal P-42_1m space group. Ba(1) is bonded to four equivalent S(2) and eight equivalent S(1) atoms to form distorted BaS12 cuboctahedra that share corners with twelve equivalent Ba(1)S12 cuboctahedra, corners with eight equivalent S(1)Ba4S trigonal bipyramids, and faces with six equivalent Ba(1)S12 cuboctahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to four equivalent Ba(1) and one S(2) atom to form distorted SBa4S trigonal bipyramids that share corners with four equivalent Ba(1)S12 cuboctahedra, corners with thirteen equivalent S(1)Ba4S trigonal bipyramids, and edges with eight equivalent S(1)Ba4S trigonal bipyramids. In the second S site, S(2) is bonded in a 6-coordinate geometry to four equivalent Ba(1) and two equivalent S(1) atoms. is represented by the CIF file [CIF]
data_BaS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.216
_cell_length_b   6.952
_cell_length_c   6.952
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   203.758
_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  0.000  0.500  0.500  1.0
  Ba  Ba1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.475  0.822  0.322  1.0
  S  S3  1  0.525  0.322  0.178  1.0
  S  S4  1  0.212  0.000  0.500  1.0
  S  S5  1  0.788  0.500  0.000  1.0
  S  S6  1  0.475  0.178  0.678  1.0
  S  S7  1  0.525  0.678  0.822  1.0
[/CIF]
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