The compound described by PbHfO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Hf(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles range from 19-20°. Pb(1) is bonded in a 3-coordinate geometry to one O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Hf(1) and one Pb(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Hf(1) and one Pb(1) atom. is represented by the CIF card [CIF]
data_HfPbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.797
_cell_length_b   5.793
_cell_length_c   8.196
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   275.258
_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  0.000  0.000  0.500  1.0
  Hf  Hf1  1  0.000  0.000  0.000  1.0
  Hf  Hf2  1  0.500  0.500  0.500  1.0
  Hf  Hf3  1  0.500  0.500  0.000  1.0
  Pb  Pb4  1  0.495  0.011  0.750  1.0
  Pb  Pb5  1  0.995  0.489  0.250  1.0
  Pb  Pb6  1  0.005  0.511  0.750  1.0
  Pb  Pb7  1  0.505  0.989  0.250  1.0
  O  O8  1  0.060  0.006  0.250  1.0
  O  O9  1  0.720  0.220  0.031  1.0
  O  O10  1  0.720  0.220  0.469  1.0
  O  O11  1  0.220  0.280  0.969  1.0
  O  O12  1  0.220  0.280  0.531  1.0
  O  O13  1  0.560  0.494  0.750  1.0
  O  O14  1  0.440  0.506  0.250  1.0
  O  O15  1  0.780  0.720  0.031  1.0
  O  O16  1  0.780  0.720  0.469  1.0
  O  O17  1  0.280  0.780  0.531  1.0
  O  O18  1  0.280  0.780  0.969  1.0
  O  O19  1  0.940  0.994  0.750  1.0
[/CIF]
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The compound described by PbHfO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Hf(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles range from 19-20°. Pb(1) is bonded in a 3-coordinate geometry to one O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Hf(1) and one Pb(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Hf(1) and one Pb(1) atom. is represented by the CIF card [CIF]
data_HfPbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.797
_cell_length_b   5.793
_cell_length_c   8.196
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   275.258
_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  0.000  0.000  0.500  1.0
  Hf  Hf1  1  0.000  0.000  0.000  1.0
  Hf  Hf2  1  0.500  0.500  0.500  1.0
  Hf  Hf3  1  0.500  0.500  0.000  1.0
  Pb  Pb4  1  0.495  0.011  0.750  1.0
  Pb  Pb5  1  0.995  0.489  0.250  1.0
  Pb  Pb6  1  0.005  0.511  0.750  1.0
  Pb  Pb7  1  0.505  0.989  0.250  1.0
  O  O8  1  0.060  0.006  0.250  1.0
  O  O9  1  0.720  0.220  0.031  1.0
  O  O10  1  0.720  0.220  0.469  1.0
  O  O11  1  0.220  0.280  0.969  1.0
  O  O12  1  0.220  0.280  0.531  1.0
  O  O13  1  0.560  0.494  0.750  1.0
  O  O14  1  0.440  0.506  0.250  1.0
  O  O15  1  0.780  0.720  0.031  1.0
  O  O16  1  0.780  0.720  0.469  1.0
  O  O17  1  0.280  0.780  0.531  1.0
  O  O18  1  0.280  0.780  0.969  1.0
  O  O19  1  0.940  0.994  0.750  1.0
[/CIF]
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