The structure described by Ba(BS2)2 crystallizes in the monoclinic Cc space group. Ba(1) is bonded in a 8-coordinate geometry to one S(4), two equivalent S(1), two equivalent S(2), and three equivalent S(3) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded to one S(2), one S(4), and two equivalent S(1) atoms to form corner-sharing BS4 tetrahedra. In the second B site, B(2) is bonded in a trigonal planar geometry to one S(2), one S(3), and one S(4) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted water-like geometry to two equivalent Ba(1) and two equivalent B(1) atoms. In the second S site, S(2) is bonded in a distorted water-like geometry to two equivalent Ba(1), one B(1), and one B(2) atom. In the third S site, S(3) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one B(2) atom. In the fourth S site, S(4) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one B(1), and one B(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba(BS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.065
_cell_length_b   6.763
_cell_length_c   8.614
_cell_angle_alpha   66.887
_cell_angle_beta   82.237
_cell_angle_gamma   69.873
_symmetry_Int_Tables_number   1
_cell_volume   305.123
_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  0.959  0.108  0.692  1.0
  Ba  Ba1  1  0.459  0.800  0.308  1.0
  B  B2  1  0.560  0.544  0.962  1.0
  B  B3  1  0.060  0.506  0.038  1.0
  B  B4  1  0.873  0.134  0.266  1.0
  B  B5  1  0.373  0.400  0.734  1.0
  S  S6  1  0.747  0.713  0.975  1.0
  S  S7  1  0.056  0.296  0.269  1.0
  S  S8  1  0.421  0.291  0.570  1.0
  S  S9  1  0.921  0.861  0.430  1.0
  S  S10  1  0.666  0.222  0.100  1.0
  S  S11  1  0.166  0.321  0.900  1.0
  S  S12  1  0.556  0.566  0.731  1.0
  S  S13  1  0.247  0.688  0.025  1.0
[/CIF]
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The structure described by Ba(BS2)2 crystallizes in the monoclinic Cc space group. Ba(1) is bonded in a 8-coordinate geometry to one S(4), two equivalent S(1), two equivalent S(2), and three equivalent S(3) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded to one S(2), one S(4), and two equivalent S(1) atoms to form corner-sharing BS4 tetrahedra. In the second B site, B(2) is bonded in a trigonal planar geometry to one S(2), one S(3), and one S(4) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted water-like geometry to two equivalent Ba(1) and two equivalent B(1) atoms. In the second S site, S(2) is bonded in a distorted water-like geometry to two equivalent Ba(1), one B(1), and one B(2) atom. In the third S site, S(3) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one B(2) atom. In the fourth S site, S(4) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one B(1), and one B(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba(BS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.065
_cell_length_b   6.763
_cell_length_c   8.614
_cell_angle_alpha   66.887
_cell_angle_beta   82.237
_cell_angle_gamma   69.873
_symmetry_Int_Tables_number   1
_cell_volume   305.123
_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  0.959  0.108  0.692  1.0
  Ba  Ba1  1  0.459  0.800  0.308  1.0
  B  B2  1  0.560  0.544  0.962  1.0
  B  B3  1  0.060  0.506  0.038  1.0
  B  B4  1  0.873  0.134  0.266  1.0
  B  B5  1  0.373  0.400  0.734  1.0
  S  S6  1  0.747  0.713  0.975  1.0
  S  S7  1  0.056  0.296  0.269  1.0
  S  S8  1  0.421  0.291  0.570  1.0
  S  S9  1  0.921  0.861  0.430  1.0
  S  S10  1  0.666  0.222  0.100  1.0
  S  S11  1  0.166  0.321  0.900  1.0
  S  S12  1  0.556  0.566  0.731  1.0
  S  S13  1  0.247  0.688  0.025  1.0
[/CIF]
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