The material structure described by BaDy2NiO5 crystallizes in the orthorhombic Immm space group. Ba(1) is bonded in a distorted q6 geometry to two equivalent O(1) and eight equivalent O(2) atoms. Dy(1) is bonded in a 7-coordinate geometry to one O(1) and six equivalent O(2) atoms. Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Dy(1), and two equivalent Ni(1) atoms to form distorted OBa2Dy2Ni2 octahedra that share corners with four equivalent O(1)Ba2Dy2Ni2 octahedra, corners with twelve equivalent O(2)Ba2Dy3Ni octahedra, and faces with eight equivalent O(2)Ba2Dy3Ni octahedra. The corner-sharing octahedral tilt angles range from 0-59°. In the second O site, O(2) is bonded to two equivalent Ba(1), three equivalent Dy(1), and one Ni(1) atom to form distorted OBa2Dy3Ni octahedra that share corners with three equivalent O(1)Ba2Dy2Ni2 octahedra, corners with thirteen equivalent O(2)Ba2Dy3Ni octahedra, edges with five equivalent O(2)Ba2Dy3Ni octahedra, faces with two equivalent O(1)Ba2Dy2Ni2 octahedra, and faces with three equivalent O(2)Ba2Dy3Ni octahedra. The corner-sharing octahedral tilt angles range from 0-70°. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaDy2NiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.798
_cell_length_b   5.811
_cell_length_c   6.689
_cell_angle_alpha   115.746
_cell_angle_beta   106.495
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   126.214
_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  0.000  0.000  0.000  1.0
  Dy  Dy1  1  0.203  0.703  0.407  1.0
  Dy  Dy2  1  0.797  0.297  0.593  1.0
  Ni  Ni3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.000  0.500  0.000  1.0
  O  O5  1  0.350  0.590  0.700  1.0
  O  O6  1  0.650  0.410  0.300  1.0
  O  O7  1  0.650  0.890  0.300  1.0
  O  O8  1  0.350  0.110  0.700  1.0
[/CIF]
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The material structure described by BaDy2NiO5 crystallizes in the orthorhombic Immm space group. Ba(1) is bonded in a distorted q6 geometry to two equivalent O(1) and eight equivalent O(2) atoms. Dy(1) is bonded in a 7-coordinate geometry to one O(1) and six equivalent O(2) atoms. Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Dy(1), and two equivalent Ni(1) atoms to form distorted OBa2Dy2Ni2 octahedra that share corners with four equivalent O(1)Ba2Dy2Ni2 octahedra, corners with twelve equivalent O(2)Ba2Dy3Ni octahedra, and faces with eight equivalent O(2)Ba2Dy3Ni octahedra. The corner-sharing octahedral tilt angles range from 0-59°. In the second O site, O(2) is bonded to two equivalent Ba(1), three equivalent Dy(1), and one Ni(1) atom to form distorted OBa2Dy3Ni octahedra that share corners with three equivalent O(1)Ba2Dy2Ni2 octahedra, corners with thirteen equivalent O(2)Ba2Dy3Ni octahedra, edges with five equivalent O(2)Ba2Dy3Ni octahedra, faces with two equivalent O(1)Ba2Dy2Ni2 octahedra, and faces with three equivalent O(2)Ba2Dy3Ni octahedra. The corner-sharing octahedral tilt angles range from 0-70°. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaDy2NiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.798
_cell_length_b   5.811
_cell_length_c   6.689
_cell_angle_alpha   115.746
_cell_angle_beta   106.495
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   126.214
_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  0.000  0.000  0.000  1.0
  Dy  Dy1  1  0.203  0.703  0.407  1.0
  Dy  Dy2  1  0.797  0.297  0.593  1.0
  Ni  Ni3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.000  0.500  0.000  1.0
  O  O5  1  0.350  0.590  0.700  1.0
  O  O6  1  0.650  0.410  0.300  1.0
  O  O7  1  0.650  0.890  0.300  1.0
  O  O8  1  0.350  0.110  0.700  1.0
[/CIF]
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