The compound described by Ba3GaS4Cl crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one S(2), one S(3), four equivalent S(1), and two equivalent Cl(1) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to two equivalent S(2), two equivalent S(3), three equivalent S(1), and two equivalent Cl(1) atoms. Ga(1) is bonded in a tetrahedral geometry to one S(2), one S(3), and two equivalent S(1) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), three equivalent Ba(2), and one Ga(1) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Ba(1), four equivalent Ba(2), and one Ga(1) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Ba(1), four equivalent Ba(2), and one Ga(1) atom. Cl(1) is bonded to two equivalent Ba(1) and four equivalent Ba(2) atoms to form distorted corner-sharing ClBa6 octahedra. The corner-sharing octahedral tilt angles range from 36-47°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3GaS4Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.513
_cell_length_b   9.643
_cell_length_c   12.402
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1018.048
_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  0.414  0.750  0.481  1.0
  Ba  Ba1  1  0.086  0.750  0.981  1.0
  Ba  Ba2  1  0.586  0.250  0.519  1.0
  Ba  Ba3  1  0.914  0.250  0.019  1.0
  Ba  Ba4  1  0.084  0.480  0.668  1.0
  Ba  Ba5  1  0.416  0.020  0.168  1.0
  Ba  Ba6  1  0.916  0.980  0.332  1.0
  Ba  Ba7  1  0.584  0.520  0.832  1.0
  Ba  Ba8  1  0.916  0.520  0.332  1.0
  Ba  Ba9  1  0.584  0.980  0.832  1.0
  Ba  Ba10  1  0.084  0.020  0.668  1.0
  Ba  Ba11  1  0.416  0.480  0.168  1.0
  Ga  Ga12  1  0.811  0.750  0.606  1.0
  Ga  Ga13  1  0.689  0.750  0.106  1.0
  Ga  Ga14  1  0.189  0.250  0.394  1.0
  Ga  Ga15  1  0.311  0.250  0.894  1.0
  S  S16  1  0.312  0.451  0.427  1.0
  S  S17  1  0.188  0.049  0.927  1.0
  S  S18  1  0.688  0.951  0.573  1.0
  S  S19  1  0.812  0.549  0.073  1.0
  S  S20  1  0.688  0.549  0.573  1.0
  S  S21  1  0.812  0.951  0.073  1.0
  S  S22  1  0.312  0.049  0.427  1.0
  S  S23  1  0.188  0.451  0.927  1.0
  S  S24  1  0.637  0.750  0.286  1.0
  S  S25  1  0.863  0.750  0.786  1.0
  S  S26  1  0.363  0.250  0.714  1.0
  S  S27  1  0.137  0.250  0.214  1.0
  S  S28  1  0.035  0.750  0.507  1.0
  S  S29  1  0.465  0.750  0.007  1.0
  S  S30  1  0.965  0.250  0.493  1.0
  S  S31  1  0.535  0.250  0.993  1.0
  Cl  Cl32  1  0.333  0.750  0.731  1.0
  Cl  Cl33  1  0.167  0.750  0.231  1.0
  Cl  Cl34  1  0.667  0.250  0.269  1.0
  Cl  Cl35  1  0.833  0.250  0.769  1.0
[/CIF]
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The compound described by Ba3GaS4Cl crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one S(2), one S(3), four equivalent S(1), and two equivalent Cl(1) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to two equivalent S(2), two equivalent S(3), three equivalent S(1), and two equivalent Cl(1) atoms. Ga(1) is bonded in a tetrahedral geometry to one S(2), one S(3), and two equivalent S(1) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), three equivalent Ba(2), and one Ga(1) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Ba(1), four equivalent Ba(2), and one Ga(1) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Ba(1), four equivalent Ba(2), and one Ga(1) atom. Cl(1) is bonded to two equivalent Ba(1) and four equivalent Ba(2) atoms to form distorted corner-sharing ClBa6 octahedra. The corner-sharing octahedral tilt angles range from 36-47°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3GaS4Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.513
_cell_length_b   9.643
_cell_length_c   12.402
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1018.048
_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  0.414  0.750  0.481  1.0
  Ba  Ba1  1  0.086  0.750  0.981  1.0
  Ba  Ba2  1  0.586  0.250  0.519  1.0
  Ba  Ba3  1  0.914  0.250  0.019  1.0
  Ba  Ba4  1  0.084  0.480  0.668  1.0
  Ba  Ba5  1  0.416  0.020  0.168  1.0
  Ba  Ba6  1  0.916  0.980  0.332  1.0
  Ba  Ba7  1  0.584  0.520  0.832  1.0
  Ba  Ba8  1  0.916  0.520  0.332  1.0
  Ba  Ba9  1  0.584  0.980  0.832  1.0
  Ba  Ba10  1  0.084  0.020  0.668  1.0
  Ba  Ba11  1  0.416  0.480  0.168  1.0
  Ga  Ga12  1  0.811  0.750  0.606  1.0
  Ga  Ga13  1  0.689  0.750  0.106  1.0
  Ga  Ga14  1  0.189  0.250  0.394  1.0
  Ga  Ga15  1  0.311  0.250  0.894  1.0
  S  S16  1  0.312  0.451  0.427  1.0
  S  S17  1  0.188  0.049  0.927  1.0
  S  S18  1  0.688  0.951  0.573  1.0
  S  S19  1  0.812  0.549  0.073  1.0
  S  S20  1  0.688  0.549  0.573  1.0
  S  S21  1  0.812  0.951  0.073  1.0
  S  S22  1  0.312  0.049  0.427  1.0
  S  S23  1  0.188  0.451  0.927  1.0
  S  S24  1  0.637  0.750  0.286  1.0
  S  S25  1  0.863  0.750  0.786  1.0
  S  S26  1  0.363  0.250  0.714  1.0
  S  S27  1  0.137  0.250  0.214  1.0
  S  S28  1  0.035  0.750  0.507  1.0
  S  S29  1  0.465  0.750  0.007  1.0
  S  S30  1  0.965  0.250  0.493  1.0
  S  S31  1  0.535  0.250  0.993  1.0
  Cl  Cl32  1  0.333  0.750  0.731  1.0
  Cl  Cl33  1  0.167  0.750  0.231  1.0
  Cl  Cl34  1  0.667  0.250  0.269  1.0
  Cl  Cl35  1  0.833  0.250  0.769  1.0
[/CIF]
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