The material described by PbHfO3 is Pb(Zr_(1-x)Ti_x)O3-like structured and crystallizes in the orthorhombic Pbam space group. Hf(1) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles range from 9-23°. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(5) atoms. In the second Pb site, Pb(2) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(4) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Hf(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Hf(1) and two equivalent Pb(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Hf(1) and two equivalent Pb(2) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Hf(1) and one Pb(2) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Hf(1) and two equivalent Pb(1) atoms. is represented by the CIF file [CIF]
data_HfPbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.840
_cell_length_b   8.167
_cell_length_c   11.685
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   557.244
_cell_formula_units_Z   8
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  0.257  0.256  0.624  1.0
  Hf  Hf1  1  0.243  0.256  0.124  1.0
  Hf  Hf2  1  0.743  0.756  0.376  1.0
  Hf  Hf3  1  0.243  0.756  0.124  1.0
  Hf  Hf4  1  0.757  0.256  0.876  1.0
  Hf  Hf5  1  0.257  0.756  0.624  1.0
  Hf  Hf6  1  0.757  0.756  0.876  1.0
  Hf  Hf7  1  0.743  0.256  0.376  1.0
  Pb  Pb8  1  0.206  0.006  0.376  1.0
  Pb  Pb9  1  0.210  0.506  0.370  1.0
  Pb  Pb10  1  0.294  0.006  0.876  1.0
  Pb  Pb11  1  0.794  0.006  0.624  1.0
  Pb  Pb12  1  0.706  0.006  0.124  1.0
  Pb  Pb13  1  0.290  0.506  0.870  1.0
  Pb  Pb14  1  0.710  0.506  0.130  1.0
  Pb  Pb15  1  0.790  0.506  0.630  1.0
  O  O16  1  0.000  0.775  0.000  1.0
  O  O17  1  0.231  0.006  0.653  1.0
  O  O18  1  0.208  0.506  0.599  1.0
  O  O19  1  0.974  0.729  0.740  1.0
  O  O20  1  0.000  0.797  0.500  1.0
  O  O21  1  0.792  0.506  0.401  1.0
  O  O22  1  0.526  0.729  0.240  1.0
  O  O23  1  0.526  0.284  0.240  1.0
  O  O24  1  0.500  0.797  0.000  1.0
  O  O25  1  0.731  0.006  0.847  1.0
  O  O26  1  0.708  0.506  0.901  1.0
  O  O27  1  0.026  0.284  0.260  1.0
  O  O28  1  0.500  0.775  0.500  1.0
  O  O29  1  0.000  0.215  0.500  1.0
  O  O30  1  0.474  0.729  0.760  1.0
  O  O31  1  0.500  0.237  0.500  1.0
  O  O32  1  0.026  0.729  0.260  1.0
  O  O33  1  0.474  0.284  0.760  1.0
  O  O34  1  0.769  0.006  0.347  1.0
  O  O35  1  0.292  0.506  0.099  1.0
  O  O36  1  0.269  0.006  0.153  1.0
  O  O37  1  0.000  0.237  0.000  1.0
  O  O38  1  0.974  0.284  0.740  1.0
  O  O39  1  0.500  0.215  0.000  1.0
[/CIF]
.
The material described by PbHfO3 is Pb(Zr_(1-x)Ti_x)O3-like structured and crystallizes in the orthorhombic Pbam space group. Hf(1) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles range from 9-23°. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(5) atoms. In the second Pb site, Pb(2) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(4) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Hf(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Hf(1) and two equivalent Pb(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Hf(1) and two equivalent Pb(2) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Hf(1) and one Pb(2) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Hf(1) and two equivalent Pb(1) atoms. is represented by the CIF file [CIF]
data_HfPbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.840
_cell_length_b   8.167
_cell_length_c   11.685
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   557.244
_cell_formula_units_Z   8
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  0.257  0.256  0.624  1.0
  Hf  Hf1  1  0.243  0.256  0.124  1.0
  Hf  Hf2  1  0.743  0.756  0.376  1.0
  Hf  Hf3  1  0.243  0.756  0.124  1.0
  Hf  Hf4  1  0.757  0.256  0.876  1.0
  Hf  Hf5  1  0.257  0.756  0.624  1.0
  Hf  Hf6  1  0.757  0.756  0.876  1.0
  Hf  Hf7  1  0.743  0.256  0.376  1.0
  Pb  Pb8  1  0.206  0.006  0.376  1.0
  Pb  Pb9  1  0.210  0.506  0.370  1.0
  Pb  Pb10  1  0.294  0.006  0.876  1.0
  Pb  Pb11  1  0.794  0.006  0.624  1.0
  Pb  Pb12  1  0.706  0.006  0.124  1.0
  Pb  Pb13  1  0.290  0.506  0.870  1.0
  Pb  Pb14  1  0.710  0.506  0.130  1.0
  Pb  Pb15  1  0.790  0.506  0.630  1.0
  O  O16  1  0.000  0.775  0.000  1.0
  O  O17  1  0.231  0.006  0.653  1.0
  O  O18  1  0.208  0.506  0.599  1.0
  O  O19  1  0.974  0.729  0.740  1.0
  O  O20  1  0.000  0.797  0.500  1.0
  O  O21  1  0.792  0.506  0.401  1.0
  O  O22  1  0.526  0.729  0.240  1.0
  O  O23  1  0.526  0.284  0.240  1.0
  O  O24  1  0.500  0.797  0.000  1.0
  O  O25  1  0.731  0.006  0.847  1.0
  O  O26  1  0.708  0.506  0.901  1.0
  O  O27  1  0.026  0.284  0.260  1.0
  O  O28  1  0.500  0.775  0.500  1.0
  O  O29  1  0.000  0.215  0.500  1.0
  O  O30  1  0.474  0.729  0.760  1.0
  O  O31  1  0.500  0.237  0.500  1.0
  O  O32  1  0.026  0.729  0.260  1.0
  O  O33  1  0.474  0.284  0.760  1.0
  O  O34  1  0.769  0.006  0.347  1.0
  O  O35  1  0.292  0.506  0.099  1.0
  O  O36  1  0.269  0.006  0.153  1.0
  O  O37  1  0.000  0.237  0.000  1.0
  O  O38  1  0.974  0.284  0.740  1.0
  O  O39  1  0.500  0.215  0.000  1.0
[/CIF]
.