The structure described by Ba2UCuO6 crystallizes in the tetragonal I4/m space group. Ba(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent U(1)O6 octahedra, and faces with four equivalent Cu(1)O6 octahedra. U(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form UO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent U(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one U(1), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing OBa4UCu octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(1), one U(1), and one Cu(1) atom. is represented by the CIF file [CIF]
data_Ba2UCuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.111
_cell_length_b   6.111
_cell_length_c   6.111
_cell_angle_alpha   123.063
_cell_angle_beta   123.063
_cell_angle_gamma   84.772
_symmetry_Int_Tables_number   1
_cell_volume   153.195
_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  0.250  0.750  0.500  1.0
  Ba  Ba1  1  0.750  0.250  0.500  1.0
  U  U2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.226  0.226  0.000  1.0
  O  O5  1  0.774  0.774  0.000  1.0
  O  O6  1  0.237  0.274  0.511  1.0
  O  O7  1  0.763  0.726  0.489  1.0
  O  O8  1  0.274  0.763  0.037  1.0
  O  O9  1  0.726  0.237  0.963  1.0
[/CIF]
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The structure described by Ba2UCuO6 crystallizes in the tetragonal I4/m space group. Ba(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent U(1)O6 octahedra, and faces with four equivalent Cu(1)O6 octahedra. U(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form UO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent U(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one U(1), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing OBa4UCu octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(1), one U(1), and one Cu(1) atom. is represented by the CIF file [CIF]
data_Ba2UCuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.111
_cell_length_b   6.111
_cell_length_c   6.111
_cell_angle_alpha   123.063
_cell_angle_beta   123.063
_cell_angle_gamma   84.772
_symmetry_Int_Tables_number   1
_cell_volume   153.195
_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  0.250  0.750  0.500  1.0
  Ba  Ba1  1  0.750  0.250  0.500  1.0
  U  U2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.226  0.226  0.000  1.0
  O  O5  1  0.774  0.774  0.000  1.0
  O  O6  1  0.237  0.274  0.511  1.0
  O  O7  1  0.763  0.726  0.489  1.0
  O  O8  1  0.274  0.763  0.037  1.0
  O  O9  1  0.726  0.237  0.963  1.0
[/CIF]
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