The material structure described by HfNiO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. Hf(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Hf(1), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded to two equivalent Hf(1), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge and corner-sharing OHf2Ni2 trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Hf(1), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge and corner-sharing OHf2Ni2 trigonal pyramids. is represented by the CIF card [CIF]
data_HfNiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.338
_cell_length_b   4.978
_cell_length_c   9.467
_cell_angle_alpha   59.275
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   216.253
_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
  Hf  Hf0  1  0.576  0.207  0.252  1.0
  Hf  Hf1  1  0.076  0.793  0.248  1.0
  Hf  Hf2  1  0.924  0.207  0.752  1.0
  Hf  Hf3  1  0.424  0.793  0.748  1.0
  Ni  Ni4  1  0.000  0.500  0.000  1.0
  Ni  Ni5  1  0.000  0.000  0.500  1.0
  Ni  Ni6  1  0.500  0.000  0.000  1.0
  Ni  Ni7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.080  0.576  0.756  1.0
  O  O9  1  0.307  0.899  0.412  1.0
  O  O10  1  0.310  0.218  0.089  1.0
  O  O11  1  0.810  0.782  0.411  1.0
  O  O12  1  0.807  0.101  0.088  1.0
  O  O13  1  0.580  0.424  0.744  1.0
  O  O14  1  0.420  0.576  0.256  1.0
  O  O15  1  0.193  0.899  0.912  1.0
  O  O16  1  0.190  0.218  0.589  1.0
  O  O17  1  0.690  0.782  0.911  1.0
  O  O18  1  0.693  0.101  0.588  1.0
  O  O19  1  0.920  0.424  0.244  1.0
[/CIF]
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The material structure described by HfNiO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. Hf(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Hf(1), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded to two equivalent Hf(1), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge and corner-sharing OHf2Ni2 trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Hf(1), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge and corner-sharing OHf2Ni2 trigonal pyramids. is represented by the CIF card [CIF]
data_HfNiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.338
_cell_length_b   4.978
_cell_length_c   9.467
_cell_angle_alpha   59.275
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   216.253
_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
  Hf  Hf0  1  0.576  0.207  0.252  1.0
  Hf  Hf1  1  0.076  0.793  0.248  1.0
  Hf  Hf2  1  0.924  0.207  0.752  1.0
  Hf  Hf3  1  0.424  0.793  0.748  1.0
  Ni  Ni4  1  0.000  0.500  0.000  1.0
  Ni  Ni5  1  0.000  0.000  0.500  1.0
  Ni  Ni6  1  0.500  0.000  0.000  1.0
  Ni  Ni7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.080  0.576  0.756  1.0
  O  O9  1  0.307  0.899  0.412  1.0
  O  O10  1  0.310  0.218  0.089  1.0
  O  O11  1  0.810  0.782  0.411  1.0
  O  O12  1  0.807  0.101  0.088  1.0
  O  O13  1  0.580  0.424  0.744  1.0
  O  O14  1  0.420  0.576  0.256  1.0
  O  O15  1  0.193  0.899  0.912  1.0
  O  O16  1  0.190  0.218  0.589  1.0
  O  O17  1  0.690  0.782  0.911  1.0
  O  O18  1  0.693  0.101  0.588  1.0
  O  O19  1  0.920  0.424  0.244  1.0
[/CIF]
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