The crystal structure described by Ba2Y(Cu2O3)2 crystallizes in the orthorhombic Cmmm space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Y(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to one O(1) and three equivalent O(3) atoms. In the second Cu site, Cu(2) is bonded in a T-shaped geometry to one O(1) and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Cu(1), and one Cu(2) atom to form OBa4Cu2 octahedra that share corners with four equivalent O(1)Ba4Cu2 octahedra, corners with five equivalent O(3)Ba2Cu3 trigonal bipyramids, edges with four equivalent O(1)Ba4Cu2 octahedra, and faces with two equivalent O(3)Ba2Cu3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 4°. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(2) atoms. In the third O site, O(3) is bonded to two equivalent Ba(1) and three equivalent Cu(1) atoms to form distorted OBa2Cu3 trigonal bipyramids that share corners with five equivalent O(1)Ba4Cu2 octahedra, corners with four equivalent O(3)Ba2Cu3 trigonal bipyramids, edges with two equivalent O(3)Ba2Cu3 trigonal bipyramids, and faces with two equivalent O(1)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-58°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Y(Cu2O3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.679
_cell_length_b   13.679
_cell_length_c   3.964
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   164.077
_symmetry_Int_Tables_number   1
_cell_volume   203.504
_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  0.643  0.357  0.500  1.0
  Ba  Ba1  1  0.357  0.643  0.500  1.0
  Y  Y2  1  0.500  0.500  0.500  1.0
  Cu  Cu3  1  0.211  0.789  0.000  1.0
  Cu  Cu4  1  0.789  0.211  0.000  1.0
  Cu  Cu5  1  0.060  0.940  0.000  1.0
  Cu  Cu6  1  0.940  0.060  0.000  1.0
  O  O7  1  0.139  0.861  0.000  1.0
  O  O8  1  0.861  0.139  0.000  1.0
  O  O9  1  0.052  0.948  0.500  1.0
  O  O10  1  0.948  0.052  0.500  1.0
  O  O11  1  0.717  0.283  0.000  1.0
  O  O12  1  0.283  0.717  0.000  1.0
[/CIF]
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The crystal structure described by Ba2Y(Cu2O3)2 crystallizes in the orthorhombic Cmmm space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Y(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to one O(1) and three equivalent O(3) atoms. In the second Cu site, Cu(2) is bonded in a T-shaped geometry to one O(1) and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Cu(1), and one Cu(2) atom to form OBa4Cu2 octahedra that share corners with four equivalent O(1)Ba4Cu2 octahedra, corners with five equivalent O(3)Ba2Cu3 trigonal bipyramids, edges with four equivalent O(1)Ba4Cu2 octahedra, and faces with two equivalent O(3)Ba2Cu3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 4°. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(2) atoms. In the third O site, O(3) is bonded to two equivalent Ba(1) and three equivalent Cu(1) atoms to form distorted OBa2Cu3 trigonal bipyramids that share corners with five equivalent O(1)Ba4Cu2 octahedra, corners with four equivalent O(3)Ba2Cu3 trigonal bipyramids, edges with two equivalent O(3)Ba2Cu3 trigonal bipyramids, and faces with two equivalent O(1)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-58°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Y(Cu2O3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.679
_cell_length_b   13.679
_cell_length_c   3.964
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   164.077
_symmetry_Int_Tables_number   1
_cell_volume   203.504
_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  0.643  0.357  0.500  1.0
  Ba  Ba1  1  0.357  0.643  0.500  1.0
  Y  Y2  1  0.500  0.500  0.500  1.0
  Cu  Cu3  1  0.211  0.789  0.000  1.0
  Cu  Cu4  1  0.789  0.211  0.000  1.0
  Cu  Cu5  1  0.060  0.940  0.000  1.0
  Cu  Cu6  1  0.940  0.060  0.000  1.0
  O  O7  1  0.139  0.861  0.000  1.0
  O  O8  1  0.861  0.139  0.000  1.0
  O  O9  1  0.052  0.948  0.500  1.0
  O  O10  1  0.948  0.052  0.500  1.0
  O  O11  1  0.717  0.283  0.000  1.0
  O  O12  1  0.283  0.717  0.000  1.0
[/CIF]
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