The compound described by Ba3GeS5 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 two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one S(2), one S(3), two equivalent S(4), and four equivalent S(1) atoms. Ge(1) is bonded in a tetrahedral geometry to one S(2), one S(3), and two equivalent S(1) atoms. There are four inequivalent S sites. In the first S site, S(4) is bonded to two equivalent Ba(2) and four equivalent Ba(1) atoms to form SBa6 octahedra that share corners with four equivalent S(2)Ba5Ge octahedra, corners with six equivalent S(4)Ba6 octahedra, and faces with two equivalent S(2)Ba5Ge octahedra. The corner-sharing octahedral tilt angles range from 29-53°. In the second S site, S(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one Ge(1) atom. In the third S site, S(2) is bonded to one Ba(2), four equivalent Ba(1), and one Ge(1) atom to form distorted SBa5Ge octahedra that share corners with four equivalent S(4)Ba6 octahedra, edges with two equivalent S(2)Ba5Ge octahedra, and faces with two equivalent S(4)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 36-53°. In the fourth S site, S(3) is bonded in a 6-coordinate geometry to one Ba(2), four equivalent Ba(1), and one Ge(1) atom. is represented by the CIF card [CIF]
data_Ba3GeS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.710
_cell_length_b   9.631
_cell_length_c   12.154
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1019.506
_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  0.923  0.518  0.318  1.0
  Ba  Ba1  1  0.577  0.982  0.818  1.0
  Ba  Ba2  1  0.077  0.018  0.682  1.0
  Ba  Ba3  1  0.423  0.482  0.182  1.0
  Ba  Ba4  1  0.077  0.482  0.682  1.0
  Ba  Ba5  1  0.423  0.018  0.182  1.0
  Ba  Ba6  1  0.923  0.982  0.318  1.0
  Ba  Ba7  1  0.577  0.518  0.818  1.0
  Ba  Ba8  1  0.387  0.750  0.480  1.0
  Ba  Ba9  1  0.113  0.750  0.980  1.0
  Ba  Ba10  1  0.613  0.250  0.520  1.0
  Ba  Ba11  1  0.887  0.250  0.020  1.0
  Ge  Ge12  1  0.694  0.750  0.099  1.0
  Ge  Ge13  1  0.806  0.750  0.599  1.0
  Ge  Ge14  1  0.306  0.250  0.901  1.0
  Ge  Ge15  1  0.194  0.250  0.401  1.0
  S  S16  1  0.820  0.561  0.056  1.0
  S  S17  1  0.680  0.939  0.556  1.0
  S  S18  1  0.180  0.061  0.944  1.0
  S  S19  1  0.320  0.439  0.444  1.0
  S  S20  1  0.180  0.439  0.944  1.0
  S  S21  1  0.320  0.061  0.444  1.0
  S  S22  1  0.820  0.939  0.056  1.0
  S  S23  1  0.680  0.561  0.556  1.0
  S  S24  1  0.482  0.750  0.003  1.0
  S  S25  1  0.018  0.750  0.503  1.0
  S  S26  1  0.518  0.250  0.997  1.0
  S  S27  1  0.982  0.250  0.497  1.0
  S  S28  1  0.650  0.750  0.279  1.0
  S  S29  1  0.850  0.750  0.779  1.0
  S  S30  1  0.350  0.250  0.721  1.0
  S  S31  1  0.150  0.250  0.221  1.0
  S  S32  1  0.181  0.750  0.235  1.0
  S  S33  1  0.319  0.750  0.735  1.0
  S  S34  1  0.819  0.250  0.765  1.0
  S  S35  1  0.681  0.250  0.265  1.0
[/CIF]
.
The compound described by Ba3GeS5 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 two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one S(2), one S(3), two equivalent S(4), and four equivalent S(1) atoms. Ge(1) is bonded in a tetrahedral geometry to one S(2), one S(3), and two equivalent S(1) atoms. There are four inequivalent S sites. In the first S site, S(4) is bonded to two equivalent Ba(2) and four equivalent Ba(1) atoms to form SBa6 octahedra that share corners with four equivalent S(2)Ba5Ge octahedra, corners with six equivalent S(4)Ba6 octahedra, and faces with two equivalent S(2)Ba5Ge octahedra. The corner-sharing octahedral tilt angles range from 29-53°. In the second S site, S(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one Ge(1) atom. In the third S site, S(2) is bonded to one Ba(2), four equivalent Ba(1), and one Ge(1) atom to form distorted SBa5Ge octahedra that share corners with four equivalent S(4)Ba6 octahedra, edges with two equivalent S(2)Ba5Ge octahedra, and faces with two equivalent S(4)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 36-53°. In the fourth S site, S(3) is bonded in a 6-coordinate geometry to one Ba(2), four equivalent Ba(1), and one Ge(1) atom. is represented by the CIF card [CIF]
data_Ba3GeS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.710
_cell_length_b   9.631
_cell_length_c   12.154
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1019.506
_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  0.923  0.518  0.318  1.0
  Ba  Ba1  1  0.577  0.982  0.818  1.0
  Ba  Ba2  1  0.077  0.018  0.682  1.0
  Ba  Ba3  1  0.423  0.482  0.182  1.0
  Ba  Ba4  1  0.077  0.482  0.682  1.0
  Ba  Ba5  1  0.423  0.018  0.182  1.0
  Ba  Ba6  1  0.923  0.982  0.318  1.0
  Ba  Ba7  1  0.577  0.518  0.818  1.0
  Ba  Ba8  1  0.387  0.750  0.480  1.0
  Ba  Ba9  1  0.113  0.750  0.980  1.0
  Ba  Ba10  1  0.613  0.250  0.520  1.0
  Ba  Ba11  1  0.887  0.250  0.020  1.0
  Ge  Ge12  1  0.694  0.750  0.099  1.0
  Ge  Ge13  1  0.806  0.750  0.599  1.0
  Ge  Ge14  1  0.306  0.250  0.901  1.0
  Ge  Ge15  1  0.194  0.250  0.401  1.0
  S  S16  1  0.820  0.561  0.056  1.0
  S  S17  1  0.680  0.939  0.556  1.0
  S  S18  1  0.180  0.061  0.944  1.0
  S  S19  1  0.320  0.439  0.444  1.0
  S  S20  1  0.180  0.439  0.944  1.0
  S  S21  1  0.320  0.061  0.444  1.0
  S  S22  1  0.820  0.939  0.056  1.0
  S  S23  1  0.680  0.561  0.556  1.0
  S  S24  1  0.482  0.750  0.003  1.0
  S  S25  1  0.018  0.750  0.503  1.0
  S  S26  1  0.518  0.250  0.997  1.0
  S  S27  1  0.982  0.250  0.497  1.0
  S  S28  1  0.650  0.750  0.279  1.0
  S  S29  1  0.850  0.750  0.779  1.0
  S  S30  1  0.350  0.250  0.721  1.0
  S  S31  1  0.150  0.250  0.221  1.0
  S  S32  1  0.181  0.750  0.235  1.0
  S  S33  1  0.319  0.750  0.735  1.0
  S  S34  1  0.819  0.250  0.765  1.0
  S  S35  1  0.681  0.250  0.265  1.0
[/CIF]
.