The crystal structure described by Ba2YCuO5 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a distorted q6 geometry to two equivalent O(2), four equivalent O(1), and four equivalent O(3) atoms. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a square co-planar geometry to four equivalent O(3) atoms. In the second Y site, Y(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form YO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form CuO6 octahedra that share corners with two equivalent Y(2)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Y(2), and one Cu(2) atom to form a mixture of distorted corner, face, and edge-sharing OBa4YCu octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(1), one Y(2), and one Cu(1) atom. In the third O site, O(3) is bonded to four equivalent Ba(1), one Y(1), and one Cu(1) atom to form a mixture of distorted corner, face, and edge-sharing OBa4YCu octahedra. The corner-sharing octahedral tilt angles range from 0-66°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2YCuO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.038
_cell_length_b   6.038
_cell_length_c   7.991
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   291.367
_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  0.000  0.500  0.252  1.0
  Ba  Ba1  1  0.000  0.500  0.748  1.0
  Ba  Ba2  1  0.500  0.000  0.252  1.0
  Ba  Ba3  1  0.500  0.000  0.748  1.0
  Y  Y4  1  0.500  0.500  0.500  1.0
  Y  Y5  1  0.000  0.000  0.000  1.0
  Cu  Cu6  1  0.000  0.000  0.500  1.0
  Cu  Cu7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.275  0.275  0.000  1.0
  O  O9  1  0.725  0.725  0.000  1.0
  O  O10  1  0.725  0.275  0.000  1.0
  O  O11  1  0.275  0.725  0.000  1.0
  O  O12  1  0.000  0.000  0.266  1.0
  O  O13  1  0.000  0.000  0.734  1.0
  O  O14  1  0.250  0.250  0.500  1.0
  O  O15  1  0.750  0.750  0.500  1.0
  O  O16  1  0.750  0.250  0.500  1.0
  O  O17  1  0.250  0.750  0.500  1.0
[/CIF]
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The crystal structure described by Ba2YCuO5 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a distorted q6 geometry to two equivalent O(2), four equivalent O(1), and four equivalent O(3) atoms. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a square co-planar geometry to four equivalent O(3) atoms. In the second Y site, Y(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form YO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form CuO6 octahedra that share corners with two equivalent Y(2)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Y(2), and one Cu(2) atom to form a mixture of distorted corner, face, and edge-sharing OBa4YCu octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(1), one Y(2), and one Cu(1) atom. In the third O site, O(3) is bonded to four equivalent Ba(1), one Y(1), and one Cu(1) atom to form a mixture of distorted corner, face, and edge-sharing OBa4YCu octahedra. The corner-sharing octahedral tilt angles range from 0-66°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2YCuO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.038
_cell_length_b   6.038
_cell_length_c   7.991
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   291.367
_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  0.000  0.500  0.252  1.0
  Ba  Ba1  1  0.000  0.500  0.748  1.0
  Ba  Ba2  1  0.500  0.000  0.252  1.0
  Ba  Ba3  1  0.500  0.000  0.748  1.0
  Y  Y4  1  0.500  0.500  0.500  1.0
  Y  Y5  1  0.000  0.000  0.000  1.0
  Cu  Cu6  1  0.000  0.000  0.500  1.0
  Cu  Cu7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.275  0.275  0.000  1.0
  O  O9  1  0.725  0.725  0.000  1.0
  O  O10  1  0.725  0.275  0.000  1.0
  O  O11  1  0.275  0.725  0.000  1.0
  O  O12  1  0.000  0.000  0.266  1.0
  O  O13  1  0.000  0.000  0.734  1.0
  O  O14  1  0.250  0.250  0.500  1.0
  O  O15  1  0.750  0.750  0.500  1.0
  O  O16  1  0.750  0.250  0.500  1.0
  O  O17  1  0.250  0.750  0.500  1.0
[/CIF]
.