The material structure described by PbHfO3 crystallizes in the orthorhombic Pba2 space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to one O(2), one O(3), one O(7), one O(8), and two equivalent O(6) atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles range from 2-19°. In the second Hf site, Hf(2) 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 8-19°. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 4-coordinate geometry to one O(4), one O(5), and two equivalent O(2) atoms. In the second Pb site, Pb(2) is bonded in a 3-coordinate geometry to one O(3), one O(4), and one O(6) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Hf(2) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Hf(1), one Hf(2), and two equivalent Pb(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Hf(1), one Hf(2), and one Pb(2) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to two equivalent Hf(2), one Pb(1), and one Pb(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Hf(2) and two equivalent Pb(1) atoms. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Hf(1) and one Pb(2) atom. In the seventh O site, O(7) is bonded in a linear geometry to two equivalent Hf(1) atoms. In the eighth O site, O(8) is bonded in a linear geometry to two equivalent Hf(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_HfPbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.931
_cell_length_b   8.304
_cell_length_c   11.804
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   581.406
_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  0.253  0.621  1.0
  Hf  Hf1  1  0.243  0.253  0.121  1.0
  Hf  Hf2  1  0.744  0.755  0.379  1.0
  Hf  Hf3  1  0.244  0.755  0.121  1.0
  Hf  Hf4  1  0.757  0.253  0.879  1.0
  Hf  Hf5  1  0.256  0.755  0.621  1.0
  Hf  Hf6  1  0.756  0.755  0.879  1.0
  Hf  Hf7  1  0.743  0.253  0.379  1.0
  Pb  Pb8  1  0.202  0.992  0.366  1.0
  Pb  Pb9  1  0.202  0.492  0.361  1.0
  Pb  Pb10  1  0.298  0.992  0.866  1.0
  Pb  Pb11  1  0.798  0.992  0.634  1.0
  Pb  Pb12  1  0.702  0.992  0.134  1.0
  Pb  Pb13  1  0.298  0.492  0.861  1.0
  Pb  Pb14  1  0.702  0.492  0.139  1.0
  Pb  Pb15  1  0.798  0.492  0.639  1.0
  O  O16  1  0.000  0.771  0.000  1.0
  O  O17  1  0.224  0.007  0.645  1.0
  O  O18  1  0.217  0.508  0.621  1.0
  O  O19  1  0.962  0.751  0.737  1.0
  O  O20  1  0.000  0.787  0.500  1.0
  O  O21  1  0.783  0.508  0.379  1.0
  O  O22  1  0.538  0.751  0.237  1.0
  O  O23  1  0.528  0.274  0.241  1.0
  O  O24  1  0.500  0.787  0.000  1.0
  O  O25  1  0.724  0.007  0.855  1.0
  O  O26  1  0.717  0.508  0.879  1.0
  O  O27  1  0.028  0.274  0.259  1.0
  O  O28  1  0.500  0.771  0.500  1.0
  O  O29  1  0.000  0.248  0.500  1.0
  O  O30  1  0.462  0.751  0.763  1.0
  O  O31  1  0.500  0.250  0.500  1.0
  O  O32  1  0.038  0.751  0.263  1.0
  O  O33  1  0.472  0.274  0.759  1.0
  O  O34  1  0.776  0.007  0.355  1.0
  O  O35  1  0.283  0.508  0.121  1.0
  O  O36  1  0.276  0.007  0.145  1.0
  O  O37  1  0.000  0.250  0.000  1.0
  O  O38  1  0.972  0.274  0.741  1.0
  O  O39  1  0.500  0.248  0.000  1.0
[/CIF]
.
The material structure described by PbHfO3 crystallizes in the orthorhombic Pba2 space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to one O(2), one O(3), one O(7), one O(8), and two equivalent O(6) atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles range from 2-19°. In the second Hf site, Hf(2) 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 8-19°. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 4-coordinate geometry to one O(4), one O(5), and two equivalent O(2) atoms. In the second Pb site, Pb(2) is bonded in a 3-coordinate geometry to one O(3), one O(4), and one O(6) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Hf(2) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Hf(1), one Hf(2), and two equivalent Pb(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Hf(1), one Hf(2), and one Pb(2) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to two equivalent Hf(2), one Pb(1), and one Pb(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Hf(2) and two equivalent Pb(1) atoms. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Hf(1) and one Pb(2) atom. In the seventh O site, O(7) is bonded in a linear geometry to two equivalent Hf(1) atoms. In the eighth O site, O(8) is bonded in a linear geometry to two equivalent Hf(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_HfPbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.931
_cell_length_b   8.304
_cell_length_c   11.804
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   581.406
_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  0.253  0.621  1.0
  Hf  Hf1  1  0.243  0.253  0.121  1.0
  Hf  Hf2  1  0.744  0.755  0.379  1.0
  Hf  Hf3  1  0.244  0.755  0.121  1.0
  Hf  Hf4  1  0.757  0.253  0.879  1.0
  Hf  Hf5  1  0.256  0.755  0.621  1.0
  Hf  Hf6  1  0.756  0.755  0.879  1.0
  Hf  Hf7  1  0.743  0.253  0.379  1.0
  Pb  Pb8  1  0.202  0.992  0.366  1.0
  Pb  Pb9  1  0.202  0.492  0.361  1.0
  Pb  Pb10  1  0.298  0.992  0.866  1.0
  Pb  Pb11  1  0.798  0.992  0.634  1.0
  Pb  Pb12  1  0.702  0.992  0.134  1.0
  Pb  Pb13  1  0.298  0.492  0.861  1.0
  Pb  Pb14  1  0.702  0.492  0.139  1.0
  Pb  Pb15  1  0.798  0.492  0.639  1.0
  O  O16  1  0.000  0.771  0.000  1.0
  O  O17  1  0.224  0.007  0.645  1.0
  O  O18  1  0.217  0.508  0.621  1.0
  O  O19  1  0.962  0.751  0.737  1.0
  O  O20  1  0.000  0.787  0.500  1.0
  O  O21  1  0.783  0.508  0.379  1.0
  O  O22  1  0.538  0.751  0.237  1.0
  O  O23  1  0.528  0.274  0.241  1.0
  O  O24  1  0.500  0.787  0.000  1.0
  O  O25  1  0.724  0.007  0.855  1.0
  O  O26  1  0.717  0.508  0.879  1.0
  O  O27  1  0.028  0.274  0.259  1.0
  O  O28  1  0.500  0.771  0.500  1.0
  O  O29  1  0.000  0.248  0.500  1.0
  O  O30  1  0.462  0.751  0.763  1.0
  O  O31  1  0.500  0.250  0.500  1.0
  O  O32  1  0.038  0.751  0.263  1.0
  O  O33  1  0.472  0.274  0.759  1.0
  O  O34  1  0.776  0.007  0.355  1.0
  O  O35  1  0.283  0.508  0.121  1.0
  O  O36  1  0.276  0.007  0.145  1.0
  O  O37  1  0.000  0.250  0.000  1.0
  O  O38  1  0.972  0.274  0.741  1.0
  O  O39  1  0.500  0.248  0.000  1.0
[/CIF]
.