The compound described by Ca2YCuO5 crystallizes in the orthorhombic Ima2 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), three equivalent O(2), and four equivalent O(3) atoms. Y(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. Cu(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Y(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Y(1), and one Cu(1) atom. In the third O site, O(3) is bonded to four equivalent Ca(1) and two equivalent Cu(1) atoms to form a mixture of distorted face, corner, and edge-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2YCuO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.960
_cell_length_b   8.960
_cell_length_c   8.960
_cell_angle_alpha   145.633
_cell_angle_beta   143.250
_cell_angle_gamma   51.193
_symmetry_Int_Tables_number   1
_cell_volume   241.693
_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
  Ca  Ca0  1  0.434  0.904  0.530  1.0
  Ca  Ca1  1  0.127  0.596  0.530  1.0
  Ca  Ca2  1  0.566  0.096  0.470  1.0
  Ca  Ca3  1  0.873  0.404  0.470  1.0
  Y  Y4  1  0.794  0.782  0.076  1.0
  Y  Y5  1  0.206  0.282  0.988  1.0
  Cu  Cu6  1  0.500  0.482  0.982  1.0
  Cu  Cu7  1  0.000  0.982  0.982  1.0
  O  O8  1  0.826  0.201  0.527  1.0
  O  O9  1  0.174  0.701  0.374  1.0
  O  O10  1  0.446  0.324  0.026  1.0
  O  O11  1  0.554  0.579  0.877  1.0
  O  O12  1  0.798  0.824  0.877  1.0
  O  O13  1  0.202  0.079  0.026  1.0
  O  O14  1  0.774  0.254  0.992  1.0
  O  O15  1  0.226  0.219  0.480  1.0
  O  O16  1  0.238  0.719  0.992  1.0
  O  O17  1  0.762  0.754  0.480  1.0
[/CIF]
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The compound described by Ca2YCuO5 crystallizes in the orthorhombic Ima2 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), three equivalent O(2), and four equivalent O(3) atoms. Y(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. Cu(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Y(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Y(1), and one Cu(1) atom. In the third O site, O(3) is bonded to four equivalent Ca(1) and two equivalent Cu(1) atoms to form a mixture of distorted face, corner, and edge-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2YCuO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.960
_cell_length_b   8.960
_cell_length_c   8.960
_cell_angle_alpha   145.633
_cell_angle_beta   143.250
_cell_angle_gamma   51.193
_symmetry_Int_Tables_number   1
_cell_volume   241.693
_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
  Ca  Ca0  1  0.434  0.904  0.530  1.0
  Ca  Ca1  1  0.127  0.596  0.530  1.0
  Ca  Ca2  1  0.566  0.096  0.470  1.0
  Ca  Ca3  1  0.873  0.404  0.470  1.0
  Y  Y4  1  0.794  0.782  0.076  1.0
  Y  Y5  1  0.206  0.282  0.988  1.0
  Cu  Cu6  1  0.500  0.482  0.982  1.0
  Cu  Cu7  1  0.000  0.982  0.982  1.0
  O  O8  1  0.826  0.201  0.527  1.0
  O  O9  1  0.174  0.701  0.374  1.0
  O  O10  1  0.446  0.324  0.026  1.0
  O  O11  1  0.554  0.579  0.877  1.0
  O  O12  1  0.798  0.824  0.877  1.0
  O  O13  1  0.202  0.079  0.026  1.0
  O  O14  1  0.774  0.254  0.992  1.0
  O  O15  1  0.226  0.219  0.480  1.0
  O  O16  1  0.238  0.719  0.992  1.0
  O  O17  1  0.762  0.754  0.480  1.0
[/CIF]
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