The crystal structure described by Ba2Cu2US5 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent S(3), three equivalent S(1), and three equivalent S(2) atoms. U(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form US6 octahedra that share edges with two equivalent U(1)S6 octahedra and edges with four equivalent Cu(1)S4 tetrahedra. Cu(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with three equivalent Cu(1)S4 tetrahedra and edges with two equivalent U(1)S6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to three equivalent Ba(1), two equivalent U(1), and one Cu(1) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to three equivalent Ba(1), one U(1), and two equivalent Cu(1) atoms. In the third S site, S(3) is bonded to four equivalent Ba(1) and two equivalent Cu(1) atoms to form edge-sharing SBa4Cu2 octahedra. is represented by the CIF file [CIF]
data_Ba2UCu2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.133
_cell_length_b   7.133
_cell_length_c   9.374
_cell_angle_alpha   65.251
_cell_angle_beta   65.251
_cell_angle_gamma   33.337
_symmetry_Int_Tables_number   1
_cell_volume   235.730
_cell_formula_units_Z   1
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  0.177  0.177  0.300  1.0
  Ba  Ba1  1  0.823  0.823  0.700  1.0
  U  U2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.553  0.553  0.702  1.0
  Cu  Cu4  1  0.447  0.447  0.298  1.0
  S  S5  1  0.389  0.389  0.935  1.0
  S  S6  1  0.143  0.143  0.694  1.0
  S  S7  1  0.611  0.611  0.065  1.0
  S  S8  1  0.500  0.500  0.500  1.0
  S  S9  1  0.857  0.857  0.306  1.0
[/CIF]
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The crystal structure described by Ba2Cu2US5 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent S(3), three equivalent S(1), and three equivalent S(2) atoms. U(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form US6 octahedra that share edges with two equivalent U(1)S6 octahedra and edges with four equivalent Cu(1)S4 tetrahedra. Cu(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with three equivalent Cu(1)S4 tetrahedra and edges with two equivalent U(1)S6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to three equivalent Ba(1), two equivalent U(1), and one Cu(1) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to three equivalent Ba(1), one U(1), and two equivalent Cu(1) atoms. In the third S site, S(3) is bonded to four equivalent Ba(1) and two equivalent Cu(1) atoms to form edge-sharing SBa4Cu2 octahedra. is represented by the CIF file [CIF]
data_Ba2UCu2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.133
_cell_length_b   7.133
_cell_length_c   9.374
_cell_angle_alpha   65.251
_cell_angle_beta   65.251
_cell_angle_gamma   33.337
_symmetry_Int_Tables_number   1
_cell_volume   235.730
_cell_formula_units_Z   1
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  0.177  0.177  0.300  1.0
  Ba  Ba1  1  0.823  0.823  0.700  1.0
  U  U2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.553  0.553  0.702  1.0
  Cu  Cu4  1  0.447  0.447  0.298  1.0
  S  S5  1  0.389  0.389  0.935  1.0
  S  S6  1  0.143  0.143  0.694  1.0
  S  S7  1  0.611  0.611  0.065  1.0
  S  S8  1  0.500  0.500  0.500  1.0
  S  S9  1  0.857  0.857  0.306  1.0
[/CIF]
.