The material described by YBa2Cu4O8 crystallizes in the orthorhombic Cmmm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(4), and four equivalent O(1) atoms. Y(1) is bonded in a distorted q6 geometry to two equivalent Cu(2), four equivalent O(2), and four equivalent O(3) 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(4) atoms. In the second Cu site, Cu(2) is bonded in a 5-coordinate geometry to one Y(1), one O(1), two equivalent O(2), and two equivalent O(3) atoms. There are four 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 a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 17°. In the second O site, O(2) is bonded in a 6-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 in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(2) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Ba(1) and three equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_Ba2Y(CuO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.707
_cell_length_b   14.707
_cell_length_c   3.854
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   164.891
_symmetry_Int_Tables_number   1
_cell_volume   217.276
_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  0.636  0.364  0.500  1.0
  Ba  Ba1  1  0.364  0.636  0.500  1.0
  Y  Y2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.785  0.215  0.000  1.0
  Cu  Cu4  1  0.083  0.917  0.000  1.0
  Cu  Cu5  1  0.215  0.785  0.000  1.0
  Cu  Cu6  1  0.917  0.083  0.000  1.0
  O  O7  1  0.151  0.849  0.000  1.0
  O  O8  1  0.058  0.942  0.500  1.0
  O  O9  1  0.942  0.058  0.500  1.0
  O  O10  1  0.557  0.443  0.000  1.0
  O  O11  1  0.721  0.279  0.000  1.0
  O  O12  1  0.443  0.557  0.000  1.0
  O  O13  1  0.849  0.151  0.000  1.0
  O  O14  1  0.279  0.721  0.000  1.0
[/CIF]
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The material described by YBa2Cu4O8 crystallizes in the orthorhombic Cmmm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(4), and four equivalent O(1) atoms. Y(1) is bonded in a distorted q6 geometry to two equivalent Cu(2), four equivalent O(2), and four equivalent O(3) 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(4) atoms. In the second Cu site, Cu(2) is bonded in a 5-coordinate geometry to one Y(1), one O(1), two equivalent O(2), and two equivalent O(3) atoms. There are four 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 a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 17°. In the second O site, O(2) is bonded in a 6-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 in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(2) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Ba(1) and three equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_Ba2Y(CuO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.707
_cell_length_b   14.707
_cell_length_c   3.854
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   164.891
_symmetry_Int_Tables_number   1
_cell_volume   217.276
_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  0.636  0.364  0.500  1.0
  Ba  Ba1  1  0.364  0.636  0.500  1.0
  Y  Y2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.785  0.215  0.000  1.0
  Cu  Cu4  1  0.083  0.917  0.000  1.0
  Cu  Cu5  1  0.215  0.785  0.000  1.0
  Cu  Cu6  1  0.917  0.083  0.000  1.0
  O  O7  1  0.151  0.849  0.000  1.0
  O  O8  1  0.058  0.942  0.500  1.0
  O  O9  1  0.942  0.058  0.500  1.0
  O  O10  1  0.557  0.443  0.000  1.0
  O  O11  1  0.721  0.279  0.000  1.0
  O  O12  1  0.443  0.557  0.000  1.0
  O  O13  1  0.849  0.151  0.000  1.0
  O  O14  1  0.279  0.721  0.000  1.0
[/CIF]
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