The compound described by BaGd2NiO5 crystallizes in the orthorhombic Immm space group. Ba(1) is bonded in a distorted q6 geometry to two equivalent O(2) and eight equivalent O(1) atoms. Gd(1) is bonded in a 7-coordinate geometry to one O(2) and six equivalent O(1) atoms. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) 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), three equivalent Gd(1), and one Ni(1) atom to form distorted OBa2Gd3Ni octahedra that share corners with three equivalent O(2)Ba2Gd2Ni2 octahedra, corners with thirteen equivalent O(1)Ba2Gd3Ni octahedra, edges with five equivalent O(1)Ba2Gd3Ni octahedra, faces with two equivalent O(2)Ba2Gd2Ni2 octahedra, and faces with three equivalent O(1)Ba2Gd3Ni octahedra. The corner-sharing octahedral tilt angles range from 0-70°. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Gd(1), and two equivalent Ni(1) atoms to form distorted OBa2Gd2Ni2 octahedra that share corners with four equivalent O(2)Ba2Gd2Ni2 octahedra, corners with twelve equivalent O(1)Ba2Gd3Ni octahedra, and faces with eight equivalent O(1)Ba2Gd3Ni octahedra. The corner-sharing octahedral tilt angles range from 0-59°. is represented by the CIF card [CIF]
data_BaGd2NiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.762
_cell_length_b   6.762
_cell_length_c   6.762
_cell_angle_alpha   147.060
_cell_angle_beta   128.522
_cell_angle_gamma   62.481
_symmetry_Int_Tables_number   1
_cell_volume   130.220
_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  0.000  0.500  1.0
  Gd  Gd1  1  0.797  0.797  0.000  1.0
  Gd  Gd2  1  0.203  0.203  0.000  1.0
  Ni  Ni3  1  0.000  0.500  0.500  1.0
  O  O4  1  0.094  0.352  0.741  1.0
  O  O5  1  0.906  0.648  0.259  1.0
  O  O6  1  0.389  0.648  0.741  1.0
  O  O7  1  0.611  0.352  0.259  1.0
  O  O8  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by BaGd2NiO5 crystallizes in the orthorhombic Immm space group. Ba(1) is bonded in a distorted q6 geometry to two equivalent O(2) and eight equivalent O(1) atoms. Gd(1) is bonded in a 7-coordinate geometry to one O(2) and six equivalent O(1) atoms. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) 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), three equivalent Gd(1), and one Ni(1) atom to form distorted OBa2Gd3Ni octahedra that share corners with three equivalent O(2)Ba2Gd2Ni2 octahedra, corners with thirteen equivalent O(1)Ba2Gd3Ni octahedra, edges with five equivalent O(1)Ba2Gd3Ni octahedra, faces with two equivalent O(2)Ba2Gd2Ni2 octahedra, and faces with three equivalent O(1)Ba2Gd3Ni octahedra. The corner-sharing octahedral tilt angles range from 0-70°. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Gd(1), and two equivalent Ni(1) atoms to form distorted OBa2Gd2Ni2 octahedra that share corners with four equivalent O(2)Ba2Gd2Ni2 octahedra, corners with twelve equivalent O(1)Ba2Gd3Ni octahedra, and faces with eight equivalent O(1)Ba2Gd3Ni octahedra. The corner-sharing octahedral tilt angles range from 0-59°. is represented by the CIF card [CIF]
data_BaGd2NiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.762
_cell_length_b   6.762
_cell_length_c   6.762
_cell_angle_alpha   147.060
_cell_angle_beta   128.522
_cell_angle_gamma   62.481
_symmetry_Int_Tables_number   1
_cell_volume   130.220
_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  0.000  0.500  1.0
  Gd  Gd1  1  0.797  0.797  0.000  1.0
  Gd  Gd2  1  0.203  0.203  0.000  1.0
  Ni  Ni3  1  0.000  0.500  0.500  1.0
  O  O4  1  0.094  0.352  0.741  1.0
  O  O5  1  0.906  0.648  0.259  1.0
  O  O6  1  0.389  0.648  0.741  1.0
  O  O7  1  0.611  0.352  0.259  1.0
  O  O8  1  0.000  0.000  0.000  1.0
[/CIF]
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