The compound described by BaMgYNiCuO5 crystallizes in the orthorhombic Pmm2 space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(5) atoms. Mg(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(5) atoms. Y(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Ni(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(3) and two equivalent O(4) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), two equivalent Y(1), and two equivalent Ni(1) atoms to form OY2MgNi2 trigonal bipyramids that share corners with two equivalent O(3)Ba2Y2Cu2 octahedra, corners with four equivalent O(4)Ba2Y2Cu2 octahedra, corners with four equivalent O(1)Y2MgNi2 trigonal bipyramids, and  an edgeedge with one O(3)Ba2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 9-70°. In the second O site, O(2) is bonded in a see-saw-like geometry to two equivalent Y(1) and two equivalent Ni(1) atoms. In the third O site, O(3) 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 two equivalent O(3)Ba2Y2Cu2 octahedra, corners with two equivalent O(1)Y2MgNi2 trigonal bipyramids, edges with two equivalent O(3)Ba2Y2Cu2 octahedra,  an edgeedge with one O(1)Y2MgNi2 trigonal bipyramid, and faces with four equivalent O(4)Ba2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles are 9°. In the fourth O site, O(4) is bonded to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(1) atoms to form OBa2Y2Cu2 octahedra that share corners with two equivalent O(4)Ba2Y2Cu2 octahedra, corners with four equivalent O(1)Y2MgNi2 trigonal bipyramids, edges with two equivalent O(4)Ba2Y2Cu2 octahedra, and faces with four equivalent O(3)Ba2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles are 5°. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to four equivalent Ba(1) and two equivalent Mg(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaYMgCuNiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.763
_cell_length_b   4.096
_cell_length_c   9.460
_cell_angle_alpha   90.003
_cell_angle_beta   90.019
_cell_angle_gamma   89.985
_symmetry_Int_Tables_number   1
_cell_volume   145.798
_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  0.109  1.0
  Y  Y1  1  1.000  1.000  0.482  1.0
  Mg  Mg2  1  0.000  0.500  0.823  1.0
  Cu  Cu3  1  0.500  0.500  0.315  1.0
  Ni  Ni4  1  0.500  0.500  0.610  1.0
  O  O5  1  0.000  0.500  0.615  1.0
  O  O6  1  0.500  1.000  0.613  1.0
  O  O7  1  1.000  0.500  0.299  1.0
  O  O8  1  0.500  0.000  0.304  1.0
  O  O9  1  0.500  0.500  0.927  1.0
[/CIF]
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The compound described by BaMgYNiCuO5 crystallizes in the orthorhombic Pmm2 space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(5) atoms. Mg(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(5) atoms. Y(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Ni(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(3) and two equivalent O(4) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), two equivalent Y(1), and two equivalent Ni(1) atoms to form OY2MgNi2 trigonal bipyramids that share corners with two equivalent O(3)Ba2Y2Cu2 octahedra, corners with four equivalent O(4)Ba2Y2Cu2 octahedra, corners with four equivalent O(1)Y2MgNi2 trigonal bipyramids, and  an edgeedge with one O(3)Ba2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 9-70°. In the second O site, O(2) is bonded in a see-saw-like geometry to two equivalent Y(1) and two equivalent Ni(1) atoms. In the third O site, O(3) 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 two equivalent O(3)Ba2Y2Cu2 octahedra, corners with two equivalent O(1)Y2MgNi2 trigonal bipyramids, edges with two equivalent O(3)Ba2Y2Cu2 octahedra,  an edgeedge with one O(1)Y2MgNi2 trigonal bipyramid, and faces with four equivalent O(4)Ba2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles are 9°. In the fourth O site, O(4) is bonded to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(1) atoms to form OBa2Y2Cu2 octahedra that share corners with two equivalent O(4)Ba2Y2Cu2 octahedra, corners with four equivalent O(1)Y2MgNi2 trigonal bipyramids, edges with two equivalent O(4)Ba2Y2Cu2 octahedra, and faces with four equivalent O(3)Ba2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles are 5°. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to four equivalent Ba(1) and two equivalent Mg(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaYMgCuNiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.763
_cell_length_b   4.096
_cell_length_c   9.460
_cell_angle_alpha   90.003
_cell_angle_beta   90.019
_cell_angle_gamma   89.985
_symmetry_Int_Tables_number   1
_cell_volume   145.798
_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  0.109  1.0
  Y  Y1  1  1.000  1.000  0.482  1.0
  Mg  Mg2  1  0.000  0.500  0.823  1.0
  Cu  Cu3  1  0.500  0.500  0.315  1.0
  Ni  Ni4  1  0.500  0.500  0.610  1.0
  O  O5  1  0.000  0.500  0.615  1.0
  O  O6  1  0.500  1.000  0.613  1.0
  O  O7  1  1.000  0.500  0.299  1.0
  O  O8  1  0.500  0.000  0.304  1.0
  O  O9  1  0.500  0.500  0.927  1.0
[/CIF]
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