The compound described by DyNiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Dy(1) is bonded in a 8-coordinate geometry to two equivalent 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 octahedral tilt angles are 32°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Dy(1) and two equivalent Ni(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Dy(1) and two equivalent Ni(1) atoms. is represented by the CIF card [CIF]
data_DyNiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.154
_cell_length_b   5.499
_cell_length_c   7.391
_cell_angle_alpha   90.000
_cell_angle_beta   89.998
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   209.459
_cell_formula_units_Z   4
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
  Dy  Dy0  1  0.480  0.426  0.750  1.0
  Dy  Dy1  1  0.020  0.926  0.750  1.0
  Dy  Dy2  1  0.520  0.574  0.250  1.0
  Dy  Dy3  1  0.980  0.074  0.250  1.0
  Ni  Ni4  1  1.000  0.500  0.000  1.0
  Ni  Ni5  1  0.500  0.000  0.500  1.0
  Ni  Ni6  1  1.000  0.500  0.500  1.0
  Ni  Ni7  1  0.500  0.000  1.000  1.0
  O  O8  1  0.695  0.303  0.450  1.0
  O  O9  1  0.805  0.803  0.050  1.0
  O  O10  1  0.305  0.697  0.550  1.0
  O  O11  1  0.195  0.197  0.950  1.0
  O  O12  1  0.196  0.197  0.550  1.0
  O  O13  1  0.304  0.697  0.950  1.0
  O  O14  1  0.804  0.803  0.450  1.0
  O  O15  1  0.696  0.303  0.050  1.0
  O  O16  1  0.099  0.473  0.250  1.0
  O  O17  1  0.401  0.973  0.250  1.0
  O  O18  1  0.599  0.027  0.750  1.0
  O  O19  1  0.901  0.527  0.750  1.0
[/CIF]
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The compound described by DyNiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Dy(1) is bonded in a 8-coordinate geometry to two equivalent 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 octahedral tilt angles are 32°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Dy(1) and two equivalent Ni(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Dy(1) and two equivalent Ni(1) atoms. is represented by the CIF card [CIF]
data_DyNiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.154
_cell_length_b   5.499
_cell_length_c   7.391
_cell_angle_alpha   90.000
_cell_angle_beta   89.998
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   209.459
_cell_formula_units_Z   4
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
  Dy  Dy0  1  0.480  0.426  0.750  1.0
  Dy  Dy1  1  0.020  0.926  0.750  1.0
  Dy  Dy2  1  0.520  0.574  0.250  1.0
  Dy  Dy3  1  0.980  0.074  0.250  1.0
  Ni  Ni4  1  1.000  0.500  0.000  1.0
  Ni  Ni5  1  0.500  0.000  0.500  1.0
  Ni  Ni6  1  1.000  0.500  0.500  1.0
  Ni  Ni7  1  0.500  0.000  1.000  1.0
  O  O8  1  0.695  0.303  0.450  1.0
  O  O9  1  0.805  0.803  0.050  1.0
  O  O10  1  0.305  0.697  0.550  1.0
  O  O11  1  0.195  0.197  0.950  1.0
  O  O12  1  0.196  0.197  0.550  1.0
  O  O13  1  0.304  0.697  0.950  1.0
  O  O14  1  0.804  0.803  0.450  1.0
  O  O15  1  0.696  0.303  0.050  1.0
  O  O16  1  0.099  0.473  0.250  1.0
  O  O17  1  0.401  0.973  0.250  1.0
  O  O18  1  0.599  0.027  0.750  1.0
  O  O19  1  0.901  0.527  0.750  1.0
[/CIF]
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