The compound described by BaCu2S2 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 16-coordinate geometry to four equivalent Cu(1), five equivalent Cu(2), three equivalent S(1), and four equivalent S(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent Ba(1), one S(1), and three equivalent S(2) atoms to form distorted CuBa4S4 tetrahedra that share corners with six equivalent Cu(1)Ba4S4 tetrahedra, corners with eight equivalent Cu(2)Ba5S4 tetrahedra, edges with two equivalent Cu(1)Ba4S4 tetrahedra, faces with two equivalent Cu(1)Ba4S4 tetrahedra, and faces with six equivalent Cu(2)Ba5S4 tetrahedra. In the second Cu site, Cu(2) is bonded to five equivalent Ba(1), one S(2), and three equivalent S(1) atoms to form distorted CuBa5S4 tetrahedra that share corners with eight equivalent Cu(1)Ba4S4 tetrahedra, corners with eight equivalent Cu(2)Ba5S4 tetrahedra, edges with two equivalent Cu(2)Ba5S4 tetrahedra, faces with four equivalent Cu(2)Ba5S4 tetrahedra, and faces with six equivalent Cu(1)Ba4S4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 7-coordinate geometry to three equivalent Ba(1), one Cu(1), and three equivalent Cu(2) atoms. In the second S site, S(2) is bonded in a 8-coordinate geometry to four equivalent Ba(1), one Cu(2), and three equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_Ba(CuS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.040
_cell_length_b   9.245
_cell_length_c   10.389
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   388.014
_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  0.750  0.260  0.676  1.0
  Ba  Ba1  1  0.250  0.740  0.324  1.0
  Ba  Ba2  1  0.750  0.760  0.824  1.0
  Ba  Ba3  1  0.250  0.240  0.176  1.0
  Cu  Cu4  1  0.250  0.084  0.458  1.0
  Cu  Cu5  1  0.750  0.916  0.542  1.0
  Cu  Cu6  1  0.250  0.584  0.042  1.0
  Cu  Cu7  1  0.750  0.416  0.958  1.0
  Cu  Cu8  1  0.250  0.556  0.614  1.0
  Cu  Cu9  1  0.750  0.444  0.386  1.0
  Cu  Cu10  1  0.250  0.056  0.886  1.0
  Cu  Cu11  1  0.750  0.944  0.114  1.0
  S  S12  1  0.750  0.156  0.958  1.0
  S  S13  1  0.250  0.844  0.042  1.0
  S  S14  1  0.750  0.656  0.542  1.0
  S  S15  1  0.250  0.344  0.458  1.0
  S  S16  1  0.250  0.981  0.666  1.0
  S  S17  1  0.750  0.019  0.334  1.0
  S  S18  1  0.250  0.481  0.834  1.0
  S  S19  1  0.750  0.519  0.166  1.0
[/CIF]
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The compound described by BaCu2S2 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 16-coordinate geometry to four equivalent Cu(1), five equivalent Cu(2), three equivalent S(1), and four equivalent S(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent Ba(1), one S(1), and three equivalent S(2) atoms to form distorted CuBa4S4 tetrahedra that share corners with six equivalent Cu(1)Ba4S4 tetrahedra, corners with eight equivalent Cu(2)Ba5S4 tetrahedra, edges with two equivalent Cu(1)Ba4S4 tetrahedra, faces with two equivalent Cu(1)Ba4S4 tetrahedra, and faces with six equivalent Cu(2)Ba5S4 tetrahedra. In the second Cu site, Cu(2) is bonded to five equivalent Ba(1), one S(2), and three equivalent S(1) atoms to form distorted CuBa5S4 tetrahedra that share corners with eight equivalent Cu(1)Ba4S4 tetrahedra, corners with eight equivalent Cu(2)Ba5S4 tetrahedra, edges with two equivalent Cu(2)Ba5S4 tetrahedra, faces with four equivalent Cu(2)Ba5S4 tetrahedra, and faces with six equivalent Cu(1)Ba4S4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 7-coordinate geometry to three equivalent Ba(1), one Cu(1), and three equivalent Cu(2) atoms. In the second S site, S(2) is bonded in a 8-coordinate geometry to four equivalent Ba(1), one Cu(2), and three equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_Ba(CuS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.040
_cell_length_b   9.245
_cell_length_c   10.389
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   388.014
_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  0.750  0.260  0.676  1.0
  Ba  Ba1  1  0.250  0.740  0.324  1.0
  Ba  Ba2  1  0.750  0.760  0.824  1.0
  Ba  Ba3  1  0.250  0.240  0.176  1.0
  Cu  Cu4  1  0.250  0.084  0.458  1.0
  Cu  Cu5  1  0.750  0.916  0.542  1.0
  Cu  Cu6  1  0.250  0.584  0.042  1.0
  Cu  Cu7  1  0.750  0.416  0.958  1.0
  Cu  Cu8  1  0.250  0.556  0.614  1.0
  Cu  Cu9  1  0.750  0.444  0.386  1.0
  Cu  Cu10  1  0.250  0.056  0.886  1.0
  Cu  Cu11  1  0.750  0.944  0.114  1.0
  S  S12  1  0.750  0.156  0.958  1.0
  S  S13  1  0.250  0.844  0.042  1.0
  S  S14  1  0.750  0.656  0.542  1.0
  S  S15  1  0.250  0.344  0.458  1.0
  S  S16  1  0.250  0.981  0.666  1.0
  S  S17  1  0.750  0.019  0.334  1.0
  S  S18  1  0.250  0.481  0.834  1.0
  S  S19  1  0.750  0.519  0.166  1.0
[/CIF]
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