The structure described by Ba2UCu2Se5 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent Se(3), three equivalent Se(1), and three equivalent Se(2) atoms. U(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form USe6 octahedra that share edges with two equivalent U(1)Se6 octahedra and edges with four equivalent Cu(1)Se4 tetrahedra. Cu(1) is bonded to one Se(2), one Se(3), and two equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with three equivalent Cu(1)Se4 tetrahedra and edges with two equivalent U(1)Se6 octahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to three equivalent Ba(1), one U(1), and two equivalent Cu(1) atoms. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to three equivalent Ba(1), two equivalent U(1), and one Cu(1) atom. In the third Se site, Se(3) is bonded to four equivalent Ba(1) and two equivalent Cu(1) atoms to form edge-sharing SeBa4Cu2 octahedra. is represented by the CIF card [CIF]
data_Ba2UCu2Se5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.391
_cell_length_b   7.391
_cell_length_c   9.769
_cell_angle_alpha   65.219
_cell_angle_beta   65.219
_cell_angle_gamma   33.366
_symmetry_Int_Tables_number   1
_cell_volume   263.919
_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  0.174  0.174  0.299  1.0
  Ba  Ba1  1  0.826  0.826  0.701  1.0
  U  U2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.553  0.553  0.709  1.0
  Cu  Cu4  1  0.447  0.447  0.291  1.0
  Se  Se5  1  0.148  0.148  0.692  1.0
  Se  Se6  1  0.852  0.852  0.308  1.0
  Se  Se7  1  0.385  0.385  0.939  1.0
  Se  Se8  1  0.615  0.615  0.061  1.0
  Se  Se9  1  0.500  0.500  0.500  1.0
[/CIF]
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The structure described by Ba2UCu2Se5 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent Se(3), three equivalent Se(1), and three equivalent Se(2) atoms. U(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form USe6 octahedra that share edges with two equivalent U(1)Se6 octahedra and edges with four equivalent Cu(1)Se4 tetrahedra. Cu(1) is bonded to one Se(2), one Se(3), and two equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with three equivalent Cu(1)Se4 tetrahedra and edges with two equivalent U(1)Se6 octahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to three equivalent Ba(1), one U(1), and two equivalent Cu(1) atoms. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to three equivalent Ba(1), two equivalent U(1), and one Cu(1) atom. In the third Se site, Se(3) is bonded to four equivalent Ba(1) and two equivalent Cu(1) atoms to form edge-sharing SeBa4Cu2 octahedra. is represented by the CIF card [CIF]
data_Ba2UCu2Se5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.391
_cell_length_b   7.391
_cell_length_c   9.769
_cell_angle_alpha   65.219
_cell_angle_beta   65.219
_cell_angle_gamma   33.366
_symmetry_Int_Tables_number   1
_cell_volume   263.919
_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  0.174  0.174  0.299  1.0
  Ba  Ba1  1  0.826  0.826  0.701  1.0
  U  U2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.553  0.553  0.709  1.0
  Cu  Cu4  1  0.447  0.447  0.291  1.0
  Se  Se5  1  0.148  0.148  0.692  1.0
  Se  Se6  1  0.852  0.852  0.308  1.0
  Se  Se7  1  0.385  0.385  0.939  1.0
  Se  Se8  1  0.615  0.615  0.061  1.0
  Se  Se9  1  0.500  0.500  0.500  1.0
[/CIF]
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