The compound described by Sr2UCu2S5 crystallizes in the monoclinic C2/m space group. Sr(1) is bonded in a 7-coordinate geometry to two equivalent S(1), two equivalent S(3), and three equivalent S(2) atoms. U(1) is bonded to two equivalent S(1) and four equivalent S(2) 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(2), one S(3), and two equivalent S(1) 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 5-coordinate geometry to two equivalent Sr(1), one U(1), and two equivalent Cu(1) atoms. In the second S site, S(2) is bonded to three equivalent Sr(1), two equivalent U(1), and one Cu(1) atom to form distorted SSr3U2Cu octahedra that share corners with two equivalent S(2)Sr3U2Cu octahedra, corners with four equivalent S(3)Sr4Cu2 octahedra, edges with five equivalent S(2)Sr3U2Cu octahedra, and  a faceface with one S(3)Sr4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the third S site, S(3) is bonded to four equivalent Sr(1) and two equivalent Cu(1) atoms to form SSr4Cu2 octahedra that share corners with eight equivalent S(2)Sr3U2Cu octahedra, edges with two equivalent S(3)Sr4Cu2 octahedra, and faces with two equivalent S(2)Sr3U2Cu octahedra. The corner-sharing octahedral tilt angles range from 45-60°. is represented by the CIF card [CIF]
data_Sr2UCu2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.875
_cell_length_b   6.875
_cell_length_c   9.369
_cell_angle_alpha   64.784
_cell_angle_beta   64.784
_cell_angle_gamma   33.825
_symmetry_Int_Tables_number   1
_cell_volume   220.747
_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
  Sr  Sr0  1  0.172  0.172  0.297  1.0
  Sr  Sr1  1  0.828  0.828  0.703  1.0
  U  U2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.560  0.560  0.699  1.0
  Cu  Cu4  1  0.440  0.440  0.301  1.0
  S  S5  1  0.157  0.157  0.693  1.0
  S  S6  1  0.843  0.843  0.307  1.0
  S  S7  1  0.384  0.384  0.931  1.0
  S  S8  1  0.616  0.616  0.069  1.0
  S  S9  1  0.500  0.500  0.500  1.0
[/CIF]
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The compound described by Sr2UCu2S5 crystallizes in the monoclinic C2/m space group. Sr(1) is bonded in a 7-coordinate geometry to two equivalent S(1), two equivalent S(3), and three equivalent S(2) atoms. U(1) is bonded to two equivalent S(1) and four equivalent S(2) 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(2), one S(3), and two equivalent S(1) 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 5-coordinate geometry to two equivalent Sr(1), one U(1), and two equivalent Cu(1) atoms. In the second S site, S(2) is bonded to three equivalent Sr(1), two equivalent U(1), and one Cu(1) atom to form distorted SSr3U2Cu octahedra that share corners with two equivalent S(2)Sr3U2Cu octahedra, corners with four equivalent S(3)Sr4Cu2 octahedra, edges with five equivalent S(2)Sr3U2Cu octahedra, and  a faceface with one S(3)Sr4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the third S site, S(3) is bonded to four equivalent Sr(1) and two equivalent Cu(1) atoms to form SSr4Cu2 octahedra that share corners with eight equivalent S(2)Sr3U2Cu octahedra, edges with two equivalent S(3)Sr4Cu2 octahedra, and faces with two equivalent S(2)Sr3U2Cu octahedra. The corner-sharing octahedral tilt angles range from 45-60°. is represented by the CIF card [CIF]
data_Sr2UCu2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.875
_cell_length_b   6.875
_cell_length_c   9.369
_cell_angle_alpha   64.784
_cell_angle_beta   64.784
_cell_angle_gamma   33.825
_symmetry_Int_Tables_number   1
_cell_volume   220.747
_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
  Sr  Sr0  1  0.172  0.172  0.297  1.0
  Sr  Sr1  1  0.828  0.828  0.703  1.0
  U  U2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.560  0.560  0.699  1.0
  Cu  Cu4  1  0.440  0.440  0.301  1.0
  S  S5  1  0.157  0.157  0.693  1.0
  S  S6  1  0.843  0.843  0.307  1.0
  S  S7  1  0.384  0.384  0.931  1.0
  S  S8  1  0.616  0.616  0.069  1.0
  S  S9  1  0.500  0.500  0.500  1.0
[/CIF]
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