The crystal structure described by Ba4Ga2S7 crystallizes in the monoclinic P2_1/m space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one S(2), three equivalent S(1), and four equivalent S(4) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one S(1), one S(3), three equivalent S(2), and four equivalent S(5) atoms. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one S(2), two equivalent S(4), two equivalent S(5), and three equivalent S(3) atoms. In the fourth Ba site, Ba(4) is bonded in a 7-coordinate geometry to one S(1), two equivalent S(5), and four equivalent S(4) atoms. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one S(1), one S(3), and two equivalent S(4) atoms to form corner-sharing GaS4 tetrahedra. In the second Ga site, Ga(2) is bonded to one S(2), one S(3), and two equivalent S(5) atoms to form corner-sharing GaS4 tetrahedra. There are five inequivalent S sites. In the first S site, S(1) is bonded to one Ba(2), one Ba(4), three equivalent Ba(1), and one Ga(1) atom to form a mixture of distorted corner and edge-sharing SBa5Ga octahedra. The corner-sharing octahedral tilt angles are 16°. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), three equivalent Ba(2), and one Ga(2) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(3), one Ga(1), and one Ga(2) atom. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Ba(3), two equivalent Ba(1), two equivalent Ba(4), and one Ga(1) atom. In the fifth S site, S(5) is bonded in a 5-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(2), and one Ga(2) atom. is represented by the CIF card [CIF]
data_Ba4Ga2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.183
_cell_length_b   9.098
_cell_length_c   11.937
_cell_angle_alpha   71.060
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   737.974
_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  0.750  0.991  0.387  1.0
  Ba  Ba1  1  0.250  0.009  0.613  1.0
  Ba  Ba2  1  0.750  0.923  0.933  1.0
  Ba  Ba3  1  0.250  0.077  0.067  1.0
  Ba  Ba4  1  0.750  0.469  0.182  1.0
  Ba  Ba5  1  0.250  0.531  0.818  1.0
  Ba  Ba6  1  0.750  0.370  0.609  1.0
  Ba  Ba7  1  0.250  0.630  0.391  1.0
  Ga  Ga8  1  0.750  0.732  0.688  1.0
  Ga  Ga9  1  0.250  0.268  0.312  1.0
  Ga  Ga10  1  0.750  0.313  0.919  1.0
  Ga  Ga11  1  0.250  0.687  0.081  1.0
  S  S12  1  0.750  0.990  0.658  1.0
  S  S13  1  0.250  0.010  0.342  1.0
  S  S14  1  0.750  0.164  0.111  1.0
  S  S15  1  0.250  0.836  0.889  1.0
  S  S16  1  0.750  0.582  0.888  1.0
  S  S17  1  0.250  0.418  0.112  1.0
  S  S18  1  0.500  0.314  0.411  1.0
  S  S19  1  1.000  0.686  0.589  1.0
  S  S20  1  0.500  0.686  0.589  1.0
  S  S21  1  0.000  0.314  0.411  1.0
  S  S22  1  0.502  0.758  0.166  1.0
  S  S23  1  0.002  0.242  0.834  1.0
  S  S24  1  0.998  0.758  0.166  1.0
  S  S25  1  0.498  0.242  0.834  1.0
[/CIF]
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The crystal structure described by Ba4Ga2S7 crystallizes in the monoclinic P2_1/m space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one S(2), three equivalent S(1), and four equivalent S(4) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one S(1), one S(3), three equivalent S(2), and four equivalent S(5) atoms. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one S(2), two equivalent S(4), two equivalent S(5), and three equivalent S(3) atoms. In the fourth Ba site, Ba(4) is bonded in a 7-coordinate geometry to one S(1), two equivalent S(5), and four equivalent S(4) atoms. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one S(1), one S(3), and two equivalent S(4) atoms to form corner-sharing GaS4 tetrahedra. In the second Ga site, Ga(2) is bonded to one S(2), one S(3), and two equivalent S(5) atoms to form corner-sharing GaS4 tetrahedra. There are five inequivalent S sites. In the first S site, S(1) is bonded to one Ba(2), one Ba(4), three equivalent Ba(1), and one Ga(1) atom to form a mixture of distorted corner and edge-sharing SBa5Ga octahedra. The corner-sharing octahedral tilt angles are 16°. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), three equivalent Ba(2), and one Ga(2) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(3), one Ga(1), and one Ga(2) atom. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Ba(3), two equivalent Ba(1), two equivalent Ba(4), and one Ga(1) atom. In the fifth S site, S(5) is bonded in a 5-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(2), and one Ga(2) atom. is represented by the CIF card [CIF]
data_Ba4Ga2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.183
_cell_length_b   9.098
_cell_length_c   11.937
_cell_angle_alpha   71.060
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   737.974
_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  0.750  0.991  0.387  1.0
  Ba  Ba1  1  0.250  0.009  0.613  1.0
  Ba  Ba2  1  0.750  0.923  0.933  1.0
  Ba  Ba3  1  0.250  0.077  0.067  1.0
  Ba  Ba4  1  0.750  0.469  0.182  1.0
  Ba  Ba5  1  0.250  0.531  0.818  1.0
  Ba  Ba6  1  0.750  0.370  0.609  1.0
  Ba  Ba7  1  0.250  0.630  0.391  1.0
  Ga  Ga8  1  0.750  0.732  0.688  1.0
  Ga  Ga9  1  0.250  0.268  0.312  1.0
  Ga  Ga10  1  0.750  0.313  0.919  1.0
  Ga  Ga11  1  0.250  0.687  0.081  1.0
  S  S12  1  0.750  0.990  0.658  1.0
  S  S13  1  0.250  0.010  0.342  1.0
  S  S14  1  0.750  0.164  0.111  1.0
  S  S15  1  0.250  0.836  0.889  1.0
  S  S16  1  0.750  0.582  0.888  1.0
  S  S17  1  0.250  0.418  0.112  1.0
  S  S18  1  0.500  0.314  0.411  1.0
  S  S19  1  1.000  0.686  0.589  1.0
  S  S20  1  0.500  0.686  0.589  1.0
  S  S21  1  0.000  0.314  0.411  1.0
  S  S22  1  0.502  0.758  0.166  1.0
  S  S23  1  0.002  0.242  0.834  1.0
  S  S24  1  0.998  0.758  0.166  1.0
  S  S25  1  0.498  0.242  0.834  1.0
[/CIF]
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