The compound described by BaYNiCuO5 crystallizes in the tetragonal P4mm space group. Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ni(1)O5 square pyramids, and faces with four equivalent Cu(1)O5 square pyramids. Y(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Ni(1) is bonded to one O(3) and four equivalent O(1) atoms to form NiO5 square pyramids that share  a cornercorner with one Cu(1)O5 square pyramid, corners with four equivalent Ni(1)O5 square pyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. Cu(1) is bonded to one O(3) and four equivalent O(2) atoms to form CuO5 square pyramids that share  a cornercorner with one Ni(1)O5 square pyramid, corners with four equivalent Cu(1)O5 square pyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Ni(1) atoms. 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(1) atoms. In the third O site, O(3) is bonded to four equivalent Ba(1), one Ni(1), and one Cu(1) atom to form a mixture of corner and edge-sharing OBa4CuNi octahedra. The corner-sharing octahedral tilt angles are 1°. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaYCuNiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.886
_cell_length_b   3.886
_cell_length_c   7.555
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   114.076
_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  1.000  0.000  0.966  1.0
  Y  Y1  1  0.000  1.000  0.468  1.0
  Cu  Cu2  1  0.500  0.500  0.232  1.0
  Ni  Ni3  1  0.500  0.500  0.701  1.0
  O  O4  1  0.000  0.500  0.651  1.0
  O  O5  1  0.500  0.000  0.651  1.0
  O  O6  1  1.000  0.500  0.278  1.0
  O  O7  1  0.500  0.000  0.278  1.0
  O  O8  1  0.500  0.500  0.962  1.0
[/CIF]
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The compound described by BaYNiCuO5 crystallizes in the tetragonal P4mm space group. Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ni(1)O5 square pyramids, and faces with four equivalent Cu(1)O5 square pyramids. Y(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Ni(1) is bonded to one O(3) and four equivalent O(1) atoms to form NiO5 square pyramids that share  a cornercorner with one Cu(1)O5 square pyramid, corners with four equivalent Ni(1)O5 square pyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. Cu(1) is bonded to one O(3) and four equivalent O(2) atoms to form CuO5 square pyramids that share  a cornercorner with one Ni(1)O5 square pyramid, corners with four equivalent Cu(1)O5 square pyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Ni(1) atoms. 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(1) atoms. In the third O site, O(3) is bonded to four equivalent Ba(1), one Ni(1), and one Cu(1) atom to form a mixture of corner and edge-sharing OBa4CuNi octahedra. The corner-sharing octahedral tilt angles are 1°. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaYCuNiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.886
_cell_length_b   3.886
_cell_length_c   7.555
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   114.076
_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  1.000  0.000  0.966  1.0
  Y  Y1  1  0.000  1.000  0.468  1.0
  Cu  Cu2  1  0.500  0.500  0.232  1.0
  Ni  Ni3  1  0.500  0.500  0.701  1.0
  O  O4  1  0.000  0.500  0.651  1.0
  O  O5  1  0.500  0.000  0.651  1.0
  O  O6  1  1.000  0.500  0.278  1.0
  O  O7  1  0.500  0.000  0.278  1.0
  O  O8  1  0.500  0.500  0.962  1.0
[/CIF]
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