The material described by Ba4Y2FeCu5O14 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 10-coordinate geometry to one O(3), one O(4), two equivalent O(1), two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms. Y(1) is bonded in a body-centered cubic geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(5) atoms. Fe(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(6) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded to one O(2), two equivalent O(4), and two equivalent O(5) atoms to form distorted corner-sharing CuO5 square pyramids. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(6) is bonded in a 2-coordinate geometry to four equivalent Ba(1), one Fe(1), and one Cu(3) atom. In the second O site, O(1) is bonded to four equivalent Ba(1), one Cu(1), and one Cu(3) atom to form distorted OBa4Cu2 octahedra that share  a cornercorner with one O(1)Ba4Cu2 octahedra, corners with four equivalent O(2)Ba4FeCu octahedra, edges with two equivalent O(1)Ba4Cu2 octahedra, and edges with two equivalent O(2)Ba4FeCu octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the third O site, O(2) is bonded to four equivalent Ba(1), one Fe(1), and one Cu(2) atom to form distorted OBa4FeCu octahedra that share  a cornercorner with one O(2)Ba4FeCu octahedra, corners with four equivalent O(1)Ba4Cu2 octahedra, edges with two equivalent O(1)Ba4Cu2 octahedra, and edges with two equivalent O(2)Ba4FeCu octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the fourth O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(1) atoms. In the fifth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(2) atoms. In the sixth O site, O(5) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), one Cu(1), and one Cu(2) atom. is represented by the CIF card [CIF]
data_Ba4Y2FeCu5O14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.581
_cell_length_b   12.581
_cell_length_c   3.855
_cell_angle_alpha   89.999
_cell_angle_beta   89.999
_cell_angle_gamma   144.011
_symmetry_Int_Tables_number   1
_cell_volume   358.508
_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  0.659  0.845  0.500  1.0
  Ba  Ba1  1  0.155  0.341  0.500  1.0
  Ba  Ba2  1  0.341  0.155  0.500  1.0
  Ba  Ba3  1  0.845  0.659  0.500  1.0
  Y  Y4  1  0.500  0.000  0.500  1.0
  Y  Y5  1  0.000  0.500  0.500  1.0
  Fe  Fe6  1  0.500  0.500  0.000  1.0
  Cu  Cu7  1  0.821  0.179  0.000  1.0
  Cu  Cu8  1  0.321  0.679  0.000  1.0
  Cu  Cu9  1  0.679  0.321  0.000  1.0
  Cu  Cu10  1  0.179  0.821  0.000  1.0
  Cu  Cu11  1  0.000  0.000  0.000  1.0
  O  O12  1  0.921  0.079  0.000  1.0
  O  O13  1  0.422  0.578  0.000  1.0
  O  O14  1  0.578  0.422  0.000  1.0
  O  O15  1  0.079  0.921  0.000  1.0
  O  O16  1  0.810  0.190  0.500  1.0
  O  O17  1  0.310  0.690  0.500  1.0
  O  O18  1  0.560  0.940  0.999  1.0
  O  O19  1  0.060  0.440  0.001  1.0
  O  O20  1  0.690  0.310  0.500  1.0
  O  O21  1  0.190  0.810  0.500  1.0
  O  O22  1  0.440  0.060  0.001  1.0
  O  O23  1  0.940  0.560  0.999  1.0
  O  O24  1  0.751  0.751  0.939  1.0
  O  O25  1  0.249  0.249  0.061  1.0
[/CIF]
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The material described by Ba4Y2FeCu5O14 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 10-coordinate geometry to one O(3), one O(4), two equivalent O(1), two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms. Y(1) is bonded in a body-centered cubic geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(5) atoms. Fe(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(6) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded to one O(2), two equivalent O(4), and two equivalent O(5) atoms to form distorted corner-sharing CuO5 square pyramids. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(6) is bonded in a 2-coordinate geometry to four equivalent Ba(1), one Fe(1), and one Cu(3) atom. In the second O site, O(1) is bonded to four equivalent Ba(1), one Cu(1), and one Cu(3) atom to form distorted OBa4Cu2 octahedra that share  a cornercorner with one O(1)Ba4Cu2 octahedra, corners with four equivalent O(2)Ba4FeCu octahedra, edges with two equivalent O(1)Ba4Cu2 octahedra, and edges with two equivalent O(2)Ba4FeCu octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the third O site, O(2) is bonded to four equivalent Ba(1), one Fe(1), and one Cu(2) atom to form distorted OBa4FeCu octahedra that share  a cornercorner with one O(2)Ba4FeCu octahedra, corners with four equivalent O(1)Ba4Cu2 octahedra, edges with two equivalent O(1)Ba4Cu2 octahedra, and edges with two equivalent O(2)Ba4FeCu octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the fourth O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(1) atoms. In the fifth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(2) atoms. In the sixth O site, O(5) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), one Cu(1), and one Cu(2) atom. is represented by the CIF card [CIF]
data_Ba4Y2FeCu5O14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.581
_cell_length_b   12.581
_cell_length_c   3.855
_cell_angle_alpha   89.999
_cell_angle_beta   89.999
_cell_angle_gamma   144.011
_symmetry_Int_Tables_number   1
_cell_volume   358.508
_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  0.659  0.845  0.500  1.0
  Ba  Ba1  1  0.155  0.341  0.500  1.0
  Ba  Ba2  1  0.341  0.155  0.500  1.0
  Ba  Ba3  1  0.845  0.659  0.500  1.0
  Y  Y4  1  0.500  0.000  0.500  1.0
  Y  Y5  1  0.000  0.500  0.500  1.0
  Fe  Fe6  1  0.500  0.500  0.000  1.0
  Cu  Cu7  1  0.821  0.179  0.000  1.0
  Cu  Cu8  1  0.321  0.679  0.000  1.0
  Cu  Cu9  1  0.679  0.321  0.000  1.0
  Cu  Cu10  1  0.179  0.821  0.000  1.0
  Cu  Cu11  1  0.000  0.000  0.000  1.0
  O  O12  1  0.921  0.079  0.000  1.0
  O  O13  1  0.422  0.578  0.000  1.0
  O  O14  1  0.578  0.422  0.000  1.0
  O  O15  1  0.079  0.921  0.000  1.0
  O  O16  1  0.810  0.190  0.500  1.0
  O  O17  1  0.310  0.690  0.500  1.0
  O  O18  1  0.560  0.940  0.999  1.0
  O  O19  1  0.060  0.440  0.001  1.0
  O  O20  1  0.690  0.310  0.500  1.0
  O  O21  1  0.190  0.810  0.500  1.0
  O  O22  1  0.440  0.060  0.001  1.0
  O  O23  1  0.940  0.560  0.999  1.0
  O  O24  1  0.751  0.751  0.939  1.0
  O  O25  1  0.249  0.249  0.061  1.0
[/CIF]
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