The structure described by Y2CuO4 crystallizes in the tetragonal I4/mmm space group. Y(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Y(1) and two equivalent Cu(1) atoms to form distorted OY4Cu2 octahedra that share corners with two equivalent O(1)Y4Cu2 octahedra, corners with twelve equivalent O(2)Y4 tetrahedra, edges with two equivalent O(1)Y4Cu2 octahedra, edges with two equivalent O(2)Y4 tetrahedra, and faces with four equivalent O(1)Y4Cu2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to four equivalent Y(1) atoms to form OY4 tetrahedra that share corners with twelve equivalent O(1)Y4Cu2 octahedra, corners with four equivalent O(2)Y4 tetrahedra, edges with two equivalent O(1)Y4Cu2 octahedra, and edges with four equivalent O(2)Y4 tetrahedra. The corner-sharing octahedral tilt angles range from 12-70°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Y2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.494
_cell_length_b   6.494
_cell_length_c   6.494
_cell_angle_alpha   145.198
_cell_angle_beta   145.198
_cell_angle_gamma   50.040
_symmetry_Int_Tables_number   1
_cell_volume   88.789
_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
  Y  Y0  1  0.348  0.348  0.000  1.0
  Y  Y1  1  0.652  0.652  0.000  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.500  0.000  0.500  1.0
  O  O4  1  0.750  0.250  0.500  1.0
  O  O5  1  0.000  0.500  0.500  1.0
  O  O6  1  0.250  0.750  0.500  1.0
[/CIF]
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The structure described by Y2CuO4 crystallizes in the tetragonal I4/mmm space group. Y(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Y(1) and two equivalent Cu(1) atoms to form distorted OY4Cu2 octahedra that share corners with two equivalent O(1)Y4Cu2 octahedra, corners with twelve equivalent O(2)Y4 tetrahedra, edges with two equivalent O(1)Y4Cu2 octahedra, edges with two equivalent O(2)Y4 tetrahedra, and faces with four equivalent O(1)Y4Cu2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to four equivalent Y(1) atoms to form OY4 tetrahedra that share corners with twelve equivalent O(1)Y4Cu2 octahedra, corners with four equivalent O(2)Y4 tetrahedra, edges with two equivalent O(1)Y4Cu2 octahedra, and edges with four equivalent O(2)Y4 tetrahedra. The corner-sharing octahedral tilt angles range from 12-70°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Y2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.494
_cell_length_b   6.494
_cell_length_c   6.494
_cell_angle_alpha   145.198
_cell_angle_beta   145.198
_cell_angle_gamma   50.040
_symmetry_Int_Tables_number   1
_cell_volume   88.789
_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
  Y  Y0  1  0.348  0.348  0.000  1.0
  Y  Y1  1  0.652  0.652  0.000  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.500  0.000  0.500  1.0
  O  O4  1  0.750  0.250  0.500  1.0
  O  O5  1  0.000  0.500  0.500  1.0
  O  O6  1  0.250  0.750  0.500  1.0
[/CIF]
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