The structure described by PbZrO3 crystallizes in the orthorhombic Pba2 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(1), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 9-24°. In the second Zr site, Zr(2) is bonded to one O(4), one O(6), one O(7), one O(8), and two equivalent O(3) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 1-24°. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 4-coordinate geometry to one O(2), one O(5), and two equivalent O(6) atoms. In the second Pb site, Pb(2) is bonded in a 3-coordinate geometry to one O(2), one O(3), and one O(4) atom. There are eight inequivalent O sites. In the first O site, O(8) is bonded in a linear geometry to two equivalent Zr(2) atoms. In the second O site, O(1) is bonded in a linear geometry to two equivalent Zr(1) atoms. In the third O site, O(2) is bonded in a distorted see-saw-like geometry to two equivalent Zr(1), one Pb(1), and one Pb(2) atom. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Zr(2) and one Pb(2) atom. In the fifth O site, O(4) is bonded in a 3-coordinate geometry to one Zr(1), one Zr(2), and one Pb(2) atom. In the sixth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Zr(1) and two equivalent Pb(1) atoms. In the seventh O site, O(6) is bonded in a 4-coordinate geometry to one Zr(1), one Zr(2), and two equivalent Pb(1) atoms. In the eighth O site, O(7) is bonded in a linear geometry to two equivalent Zr(2) atoms. is represented by the CIF card [CIF]
data_ZrPbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.042
_cell_length_b   8.386
_cell_length_c   11.956
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   605.837
_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
  Zr  Zr0  1  0.741  0.754  0.380  1.0
  Zr  Zr1  1  0.241  0.754  0.120  1.0
  Zr  Zr2  1  0.259  0.754  0.620  1.0
  Zr  Zr3  1  0.259  0.252  0.620  1.0
  Zr  Zr4  1  0.241  0.252  0.120  1.0
  Zr  Zr5  1  0.741  0.252  0.380  1.0
  Zr  Zr6  1  0.759  0.252  0.880  1.0
  Zr  Zr7  1  0.759  0.754  0.880  1.0
  Pb  Pb8  1  0.309  0.989  0.863  1.0
  Pb  Pb9  1  0.691  0.989  0.137  1.0
  Pb  Pb10  1  0.809  0.989  0.637  1.0
  Pb  Pb11  1  0.308  0.489  0.858  1.0
  Pb  Pb12  1  0.692  0.489  0.142  1.0
  Pb  Pb13  1  0.191  0.989  0.363  1.0
  Pb  Pb14  1  0.808  0.489  0.642  1.0
  Pb  Pb15  1  0.192  0.489  0.358  1.0
  O  O16  1  0.000  0.774  0.000  1.0
  O  O17  1  0.454  0.752  0.765  1.0
  O  O18  1  0.533  0.275  0.241  1.0
  O  O19  1  0.210  0.509  0.624  1.0
  O  O20  1  0.954  0.752  0.735  1.0
  O  O21  1  0.000  0.793  0.500  1.0
  O  O22  1  0.790  0.509  0.376  1.0
  O  O23  1  0.546  0.752  0.235  1.0
  O  O24  1  0.500  0.793  0.000  1.0
  O  O25  1  0.716  0.007  0.850  1.0
  O  O26  1  0.033  0.275  0.259  1.0
  O  O27  1  0.000  0.250  0.500  1.0
  O  O28  1  0.710  0.509  0.876  1.0
  O  O29  1  0.216  0.007  0.650  1.0
  O  O30  1  0.046  0.752  0.265  1.0
  O  O31  1  0.500  0.774  0.500  1.0
  O  O32  1  0.467  0.275  0.759  1.0
  O  O33  1  0.784  0.007  0.350  1.0
  O  O34  1  0.500  0.250  0.000  1.0
  O  O35  1  0.290  0.509  0.124  1.0
  O  O36  1  0.284  0.007  0.150  1.0
  O  O37  1  0.500  0.249  0.500  1.0
  O  O38  1  0.967  0.275  0.741  1.0
  O  O39  1  0.000  0.249  0.000  1.0
[/CIF]
.
The structure described by PbZrO3 crystallizes in the orthorhombic Pba2 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(1), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 9-24°. In the second Zr site, Zr(2) is bonded to one O(4), one O(6), one O(7), one O(8), and two equivalent O(3) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 1-24°. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 4-coordinate geometry to one O(2), one O(5), and two equivalent O(6) atoms. In the second Pb site, Pb(2) is bonded in a 3-coordinate geometry to one O(2), one O(3), and one O(4) atom. There are eight inequivalent O sites. In the first O site, O(8) is bonded in a linear geometry to two equivalent Zr(2) atoms. In the second O site, O(1) is bonded in a linear geometry to two equivalent Zr(1) atoms. In the third O site, O(2) is bonded in a distorted see-saw-like geometry to two equivalent Zr(1), one Pb(1), and one Pb(2) atom. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Zr(2) and one Pb(2) atom. In the fifth O site, O(4) is bonded in a 3-coordinate geometry to one Zr(1), one Zr(2), and one Pb(2) atom. In the sixth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Zr(1) and two equivalent Pb(1) atoms. In the seventh O site, O(6) is bonded in a 4-coordinate geometry to one Zr(1), one Zr(2), and two equivalent Pb(1) atoms. In the eighth O site, O(7) is bonded in a linear geometry to two equivalent Zr(2) atoms. is represented by the CIF card [CIF]
data_ZrPbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.042
_cell_length_b   8.386
_cell_length_c   11.956
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   605.837
_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
  Zr  Zr0  1  0.741  0.754  0.380  1.0
  Zr  Zr1  1  0.241  0.754  0.120  1.0
  Zr  Zr2  1  0.259  0.754  0.620  1.0
  Zr  Zr3  1  0.259  0.252  0.620  1.0
  Zr  Zr4  1  0.241  0.252  0.120  1.0
  Zr  Zr5  1  0.741  0.252  0.380  1.0
  Zr  Zr6  1  0.759  0.252  0.880  1.0
  Zr  Zr7  1  0.759  0.754  0.880  1.0
  Pb  Pb8  1  0.309  0.989  0.863  1.0
  Pb  Pb9  1  0.691  0.989  0.137  1.0
  Pb  Pb10  1  0.809  0.989  0.637  1.0
  Pb  Pb11  1  0.308  0.489  0.858  1.0
  Pb  Pb12  1  0.692  0.489  0.142  1.0
  Pb  Pb13  1  0.191  0.989  0.363  1.0
  Pb  Pb14  1  0.808  0.489  0.642  1.0
  Pb  Pb15  1  0.192  0.489  0.358  1.0
  O  O16  1  0.000  0.774  0.000  1.0
  O  O17  1  0.454  0.752  0.765  1.0
  O  O18  1  0.533  0.275  0.241  1.0
  O  O19  1  0.210  0.509  0.624  1.0
  O  O20  1  0.954  0.752  0.735  1.0
  O  O21  1  0.000  0.793  0.500  1.0
  O  O22  1  0.790  0.509  0.376  1.0
  O  O23  1  0.546  0.752  0.235  1.0
  O  O24  1  0.500  0.793  0.000  1.0
  O  O25  1  0.716  0.007  0.850  1.0
  O  O26  1  0.033  0.275  0.259  1.0
  O  O27  1  0.000  0.250  0.500  1.0
  O  O28  1  0.710  0.509  0.876  1.0
  O  O29  1  0.216  0.007  0.650  1.0
  O  O30  1  0.046  0.752  0.265  1.0
  O  O31  1  0.500  0.774  0.500  1.0
  O  O32  1  0.467  0.275  0.759  1.0
  O  O33  1  0.784  0.007  0.350  1.0
  O  O34  1  0.500  0.250  0.000  1.0
  O  O35  1  0.290  0.509  0.124  1.0
  O  O36  1  0.284  0.007  0.150  1.0
  O  O37  1  0.500  0.249  0.500  1.0
  O  O38  1  0.967  0.275  0.741  1.0
  O  O39  1  0.000  0.249  0.000  1.0
[/CIF]
.