The structure described by Ba2YCu3O6F crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), four equivalent O(3), and two equivalent F(1) atoms. Y(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent F(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(1) atoms to form distorted OBa2Y2Cu2 octahedra that share corners with four equivalent O(2)Ba2Y2Cu2 octahedra, corners with four equivalent O(3)Ba4Cu2 octahedra, edges with three equivalent O(2)Ba2Y2Cu2 octahedra, and faces with two equivalent O(3)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-56°. In the third O site, O(3) is bonded to four equivalent Ba(1), one Cu(1), and one Cu(2) atom to form distorted OBa4Cu2 octahedra that share corners with four equivalent O(2)Ba2Y2Cu2 octahedra, corners with five equivalent O(3)Ba4Cu2 octahedra, edges with four equivalent O(3)Ba4Cu2 octahedra, and faces with two equivalent O(2)Ba2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-56°. F(1) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Cu(2) atoms. is represented by the CIF card [CIF]
data_Ba2YCu3O6F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.826
_cell_length_b   3.996
_cell_length_c   11.979
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   183.145
_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  0.500  0.500  0.193  1.0
  Ba  Ba1  1  0.500  0.500  0.807  1.0
  Y  Y2  1  0.500  0.500  0.500  1.0
  Cu  Cu3  1  0.000  0.000  0.358  1.0
  Cu  Cu4  1  0.000  0.000  0.642  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.500  0.000  0.382  1.0
  O  O7  1  0.500  0.000  0.618  1.0
  O  O8  1  0.000  0.500  0.377  1.0
  O  O9  1  0.000  0.500  0.623  1.0
  O  O10  1  0.000  0.000  0.157  1.0
  O  O11  1  0.000  0.000  0.843  1.0
  F  F12  1  0.000  0.500  0.000  1.0
[/CIF]
.
The structure described by Ba2YCu3O6F crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), four equivalent O(3), and two equivalent F(1) atoms. Y(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent F(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(1) atoms to form distorted OBa2Y2Cu2 octahedra that share corners with four equivalent O(2)Ba2Y2Cu2 octahedra, corners with four equivalent O(3)Ba4Cu2 octahedra, edges with three equivalent O(2)Ba2Y2Cu2 octahedra, and faces with two equivalent O(3)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-56°. In the third O site, O(3) is bonded to four equivalent Ba(1), one Cu(1), and one Cu(2) atom to form distorted OBa4Cu2 octahedra that share corners with four equivalent O(2)Ba2Y2Cu2 octahedra, corners with five equivalent O(3)Ba4Cu2 octahedra, edges with four equivalent O(3)Ba4Cu2 octahedra, and faces with two equivalent O(2)Ba2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-56°. F(1) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Cu(2) atoms. is represented by the CIF card [CIF]
data_Ba2YCu3O6F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.826
_cell_length_b   3.996
_cell_length_c   11.979
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   183.145
_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  0.500  0.500  0.193  1.0
  Ba  Ba1  1  0.500  0.500  0.807  1.0
  Y  Y2  1  0.500  0.500  0.500  1.0
  Cu  Cu3  1  0.000  0.000  0.358  1.0
  Cu  Cu4  1  0.000  0.000  0.642  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.500  0.000  0.382  1.0
  O  O7  1  0.500  0.000  0.618  1.0
  O  O8  1  0.000  0.500  0.377  1.0
  O  O9  1  0.000  0.500  0.623  1.0
  O  O10  1  0.000  0.000  0.157  1.0
  O  O11  1  0.000  0.000  0.843  1.0
  F  F12  1  0.000  0.500  0.000  1.0
[/CIF]
.