The structure described by Ba2Cu2O5 crystallizes in the orthorhombic Ima2 space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(3), four equivalent O(1), and four equivalent O(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CuO6 octahedra that share corners with four equivalent Cu(1)O6 octahedra and corners with two equivalent Cu(2)O4 trigonal pyramids. The corner-sharing octahedral tilt angles are 2°. In the second Cu site, Cu(2) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form distorted CuO4 trigonal pyramids that share corners with two equivalent Cu(1)O6 octahedra and corners with two equivalent Cu(2)O4 trigonal pyramids. The corner-sharing octahedral tilt angles are 19°. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1) and two equivalent Cu(1) atoms to form a mixture of distorted face, corner, and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Cu(1), and one Cu(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to four equivalent Ba(1) and two equivalent Cu(2) atoms. is represented by the CIF card [CIF]
data_Ba2Cu2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.360
_cell_length_b   9.360
_cell_length_c   9.360
_cell_angle_alpha   144.657
_cell_angle_beta   144.528
_cell_angle_gamma   50.942
_symmetry_Int_Tables_number   1
_cell_volume   273.855
_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  0.602  0.121  0.493  1.0
  Ba  Ba1  1  0.373  0.879  0.482  1.0
  Ba  Ba2  1  0.102  0.609  0.482  1.0
  Ba  Ba3  1  0.873  0.391  0.493  1.0
  Cu  Cu4  1  0.989  0.000  0.989  1.0
  Cu  Cu5  1  0.489  0.500  0.989  1.0
  Cu  Cu6  1  0.228  0.295  0.023  1.0
  Cu  Cu7  1  0.728  0.705  0.933  1.0
  O  O8  1  0.233  0.746  0.983  1.0
  O  O9  1  0.237  0.254  0.487  1.0
  O  O10  1  0.733  0.750  0.487  1.0
  O  O11  1  0.737  0.250  0.983  1.0
  O  O12  1  0.137  0.110  0.957  1.0
  O  O13  1  0.847  0.890  0.027  1.0
  O  O14  1  0.637  0.680  0.027  1.0
  O  O15  1  0.347  0.320  0.957  1.0
  O  O16  1  0.946  0.454  0.900  1.0
  O  O17  1  0.446  0.546  0.491  1.0
[/CIF]
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The structure described by Ba2Cu2O5 crystallizes in the orthorhombic Ima2 space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(3), four equivalent O(1), and four equivalent O(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CuO6 octahedra that share corners with four equivalent Cu(1)O6 octahedra and corners with two equivalent Cu(2)O4 trigonal pyramids. The corner-sharing octahedral tilt angles are 2°. In the second Cu site, Cu(2) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form distorted CuO4 trigonal pyramids that share corners with two equivalent Cu(1)O6 octahedra and corners with two equivalent Cu(2)O4 trigonal pyramids. The corner-sharing octahedral tilt angles are 19°. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1) and two equivalent Cu(1) atoms to form a mixture of distorted face, corner, and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Cu(1), and one Cu(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to four equivalent Ba(1) and two equivalent Cu(2) atoms. is represented by the CIF card [CIF]
data_Ba2Cu2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.360
_cell_length_b   9.360
_cell_length_c   9.360
_cell_angle_alpha   144.657
_cell_angle_beta   144.528
_cell_angle_gamma   50.942
_symmetry_Int_Tables_number   1
_cell_volume   273.855
_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  0.602  0.121  0.493  1.0
  Ba  Ba1  1  0.373  0.879  0.482  1.0
  Ba  Ba2  1  0.102  0.609  0.482  1.0
  Ba  Ba3  1  0.873  0.391  0.493  1.0
  Cu  Cu4  1  0.989  0.000  0.989  1.0
  Cu  Cu5  1  0.489  0.500  0.989  1.0
  Cu  Cu6  1  0.228  0.295  0.023  1.0
  Cu  Cu7  1  0.728  0.705  0.933  1.0
  O  O8  1  0.233  0.746  0.983  1.0
  O  O9  1  0.237  0.254  0.487  1.0
  O  O10  1  0.733  0.750  0.487  1.0
  O  O11  1  0.737  0.250  0.983  1.0
  O  O12  1  0.137  0.110  0.957  1.0
  O  O13  1  0.847  0.890  0.027  1.0
  O  O14  1  0.637  0.680  0.027  1.0
  O  O15  1  0.347  0.320  0.957  1.0
  O  O16  1  0.946  0.454  0.900  1.0
  O  O17  1  0.446  0.546  0.491  1.0
[/CIF]
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