The structure described by BaCu2GeS4 crystallizes in the trigonal P3_121 space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent S(2) atoms. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted CuS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra and corners with four equivalent Ge(1)S4 tetrahedra. Ge(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form GeS4 tetrahedra that share corners with eight equivalent Cu(1)S4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ba(1), two equivalent Cu(1), and one Ge(1) atom to form a mixture of distorted edge and corner-sharing SBa2Cu2Ge trigonal bipyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Cu(1), and one Ge(1) atom. is represented by the CIF card [CIF]
data_BaCu2GeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.277
_cell_length_b   6.277
_cell_length_c   15.558
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   530.875
_cell_formula_units_Z   3
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  0.432  0.432  0.500  1.0
  Ba  Ba1  1  0.000  0.568  0.167  1.0
  Ba  Ba2  1  0.568  0.000  0.833  1.0
  Cu  Cu3  1  0.354  0.423  0.744  1.0
  Cu  Cu4  1  0.931  0.577  0.922  1.0
  Cu  Cu5  1  0.423  0.354  0.256  1.0
  Cu  Cu6  1  0.069  0.646  0.411  1.0
  Cu  Cu7  1  0.577  0.931  0.078  1.0
  Cu  Cu8  1  0.646  0.069  0.589  1.0
  Ge  Ge9  1  0.711  0.000  0.333  1.0
  Ge  Ge10  1  0.000  0.711  0.667  1.0
  Ge  Ge11  1  0.289  0.289  0.000  1.0
  S  S12  1  0.763  0.668  0.332  1.0
  S  S13  1  0.905  0.237  0.998  1.0
  S  S14  1  0.332  0.095  0.665  1.0
  S  S15  1  0.095  0.332  0.335  1.0
  S  S16  1  0.237  0.905  0.002  1.0
  S  S17  1  0.668  0.763  0.668  1.0
  S  S18  1  0.953  0.468  0.552  1.0
  S  S19  1  0.515  0.047  0.219  1.0
  S  S20  1  0.047  0.515  0.781  1.0
  S  S21  1  0.468  0.953  0.448  1.0
  S  S22  1  0.485  0.532  0.114  1.0
  S  S23  1  0.532  0.485  0.886  1.0
[/CIF]
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The structure described by BaCu2GeS4 crystallizes in the trigonal P3_121 space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent S(2) atoms. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted CuS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra and corners with four equivalent Ge(1)S4 tetrahedra. Ge(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form GeS4 tetrahedra that share corners with eight equivalent Cu(1)S4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ba(1), two equivalent Cu(1), and one Ge(1) atom to form a mixture of distorted edge and corner-sharing SBa2Cu2Ge trigonal bipyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Cu(1), and one Ge(1) atom. is represented by the CIF card [CIF]
data_BaCu2GeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.277
_cell_length_b   6.277
_cell_length_c   15.558
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   530.875
_cell_formula_units_Z   3
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  0.432  0.432  0.500  1.0
  Ba  Ba1  1  0.000  0.568  0.167  1.0
  Ba  Ba2  1  0.568  0.000  0.833  1.0
  Cu  Cu3  1  0.354  0.423  0.744  1.0
  Cu  Cu4  1  0.931  0.577  0.922  1.0
  Cu  Cu5  1  0.423  0.354  0.256  1.0
  Cu  Cu6  1  0.069  0.646  0.411  1.0
  Cu  Cu7  1  0.577  0.931  0.078  1.0
  Cu  Cu8  1  0.646  0.069  0.589  1.0
  Ge  Ge9  1  0.711  0.000  0.333  1.0
  Ge  Ge10  1  0.000  0.711  0.667  1.0
  Ge  Ge11  1  0.289  0.289  0.000  1.0
  S  S12  1  0.763  0.668  0.332  1.0
  S  S13  1  0.905  0.237  0.998  1.0
  S  S14  1  0.332  0.095  0.665  1.0
  S  S15  1  0.095  0.332  0.335  1.0
  S  S16  1  0.237  0.905  0.002  1.0
  S  S17  1  0.668  0.763  0.668  1.0
  S  S18  1  0.953  0.468  0.552  1.0
  S  S19  1  0.515  0.047  0.219  1.0
  S  S20  1  0.047  0.515  0.781  1.0
  S  S21  1  0.468  0.953  0.448  1.0
  S  S22  1  0.485  0.532  0.114  1.0
  S  S23  1  0.532  0.485  0.886  1.0
[/CIF]
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