The material structure described by BaCuS2 crystallizes in the tetragonal P4/nmm space group. Ba(1) is bonded to five equivalent S(2) atoms to form a mixture of distorted corner and edge-sharing BaS5 square pyramids. Cu(1) is bonded in a 5-coordinate geometry to one S(2) and four equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to four equivalent Cu(1) atoms. In the second S site, S(2) is bonded to five equivalent Ba(1) and one Cu(1) atom to form a mixture of corner and edge-sharing SBa5Cu octahedra. The corner-sharing octahedral tilt angles are 14°. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.488
_cell_length_b   4.488
_cell_length_c   9.074
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   182.806
_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  0.000  0.500  0.195  1.0
  Ba  Ba1  1  0.500  0.000  0.805  1.0
  Cu  Cu2  1  0.500  0.000  0.409  1.0
  Cu  Cu3  1  0.000  0.500  0.591  1.0
  S  S4  1  0.500  0.500  0.500  1.0
  S  S5  1  0.000  0.000  0.500  1.0
  S  S6  1  0.500  0.000  0.153  1.0
  S  S7  1  0.000  0.500  0.847  1.0
[/CIF]
.
The material structure described by BaCuS2 crystallizes in the tetragonal P4/nmm space group. Ba(1) is bonded to five equivalent S(2) atoms to form a mixture of distorted corner and edge-sharing BaS5 square pyramids. Cu(1) is bonded in a 5-coordinate geometry to one S(2) and four equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to four equivalent Cu(1) atoms. In the second S site, S(2) is bonded to five equivalent Ba(1) and one Cu(1) atom to form a mixture of corner and edge-sharing SBa5Cu octahedra. The corner-sharing octahedral tilt angles are 14°. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.488
_cell_length_b   4.488
_cell_length_c   9.074
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   182.806
_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  0.000  0.500  0.195  1.0
  Ba  Ba1  1  0.500  0.000  0.805  1.0
  Cu  Cu2  1  0.500  0.000  0.409  1.0
  Cu  Cu3  1  0.000  0.500  0.591  1.0
  S  S4  1  0.500  0.500  0.500  1.0
  S  S5  1  0.000  0.000  0.500  1.0
  S  S6  1  0.500  0.000  0.153  1.0
  S  S7  1  0.000  0.500  0.847  1.0
[/CIF]
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