The material described by PbZrO3 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the monoclinic Pm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 13-17°. In the second Zr site, Zr(2) is bonded to one O(2), one O(5), one O(6), one O(7), and two equivalent O(8) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 5-18°. There are four inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(3) atoms. In the second Pb site, Pb(2) is bonded in a 4-coordinate geometry to one O(4), one O(7), and two equivalent O(5) atoms. In the third Pb site, Pb(3) is bonded in a 5-coordinate geometry to one O(6), two equivalent O(5), and two equivalent O(8) atoms. In the fourth Pb site, Pb(4) is bonded in a 4-coordinate geometry to one O(4), one O(7), and two equivalent O(2) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to two equivalent Zr(1) and one Pb(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Zr(1), one Zr(2), and one Pb(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Zr(1) and two equivalent Pb(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Zr(1), one Pb(2), and one Pb(4) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Zr(1), one Zr(2), one Pb(2), and one Pb(3) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to two equivalent Zr(2) and one Pb(3) atom. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to two equivalent Zr(2), one Pb(2), and one Pb(4) atom. In the eighth O site, O(8) is bonded in a distorted linear geometry to two equivalent Zr(2) and one Pb(3) atom. is represented by the CIF file [CIF]
data_ZrPbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.295
_cell_length_b   8.444
_cell_length_c   8.429
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.527
_symmetry_Int_Tables_number   1
_cell_volume   305.719
_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
  Zr  Zr0  1  0.468  0.252  0.253  1.0
  Zr  Zr1  1  0.468  0.252  0.747  1.0
  Zr  Zr2  1  0.450  0.754  0.247  1.0
  Zr  Zr3  1  0.450  0.754  0.753  1.0
  Pb  Pb4  1  0.956  0.058  0.000  1.0
  Pb  Pb5  1  0.867  0.514  0.500  1.0
  Pb  Pb6  1  0.894  0.531  0.000  1.0
  Pb  Pb7  1  0.874  0.982  0.500  1.0
  O  O8  1  0.996  0.240  0.227  1.0
  O  O9  1  0.996  0.240  0.773  1.0
  O  O10  1  0.515  0.997  0.270  1.0
  O  O11  1  0.511  0.226  0.000  1.0
  O  O12  1  0.540  0.255  0.500  1.0
  O  O13  1  0.528  0.498  0.253  1.0
  O  O14  1  0.494  0.728  0.000  1.0
  O  O15  1  0.528  0.498  0.747  1.0
  O  O16  1  0.523  0.738  0.500  1.0
  O  O17  1  0.515  0.997  0.730  1.0
  O  O18  1  0.981  0.743  0.250  1.0
  O  O19  1  0.981  0.743  0.750  1.0
[/CIF]
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The material described by PbZrO3 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the monoclinic Pm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 13-17°. In the second Zr site, Zr(2) is bonded to one O(2), one O(5), one O(6), one O(7), and two equivalent O(8) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 5-18°. There are four inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(3) atoms. In the second Pb site, Pb(2) is bonded in a 4-coordinate geometry to one O(4), one O(7), and two equivalent O(5) atoms. In the third Pb site, Pb(3) is bonded in a 5-coordinate geometry to one O(6), two equivalent O(5), and two equivalent O(8) atoms. In the fourth Pb site, Pb(4) is bonded in a 4-coordinate geometry to one O(4), one O(7), and two equivalent O(2) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to two equivalent Zr(1) and one Pb(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Zr(1), one Zr(2), and one Pb(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Zr(1) and two equivalent Pb(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Zr(1), one Pb(2), and one Pb(4) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Zr(1), one Zr(2), one Pb(2), and one Pb(3) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to two equivalent Zr(2) and one Pb(3) atom. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to two equivalent Zr(2), one Pb(2), and one Pb(4) atom. In the eighth O site, O(8) is bonded in a distorted linear geometry to two equivalent Zr(2) and one Pb(3) atom. is represented by the CIF file [CIF]
data_ZrPbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.295
_cell_length_b   8.444
_cell_length_c   8.429
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.527
_symmetry_Int_Tables_number   1
_cell_volume   305.719
_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
  Zr  Zr0  1  0.468  0.252  0.253  1.0
  Zr  Zr1  1  0.468  0.252  0.747  1.0
  Zr  Zr2  1  0.450  0.754  0.247  1.0
  Zr  Zr3  1  0.450  0.754  0.753  1.0
  Pb  Pb4  1  0.956  0.058  0.000  1.0
  Pb  Pb5  1  0.867  0.514  0.500  1.0
  Pb  Pb6  1  0.894  0.531  0.000  1.0
  Pb  Pb7  1  0.874  0.982  0.500  1.0
  O  O8  1  0.996  0.240  0.227  1.0
  O  O9  1  0.996  0.240  0.773  1.0
  O  O10  1  0.515  0.997  0.270  1.0
  O  O11  1  0.511  0.226  0.000  1.0
  O  O12  1  0.540  0.255  0.500  1.0
  O  O13  1  0.528  0.498  0.253  1.0
  O  O14  1  0.494  0.728  0.000  1.0
  O  O15  1  0.528  0.498  0.747  1.0
  O  O16  1  0.523  0.738  0.500  1.0
  O  O17  1  0.515  0.997  0.730  1.0
  O  O18  1  0.981  0.743  0.250  1.0
  O  O19  1  0.981  0.743  0.750  1.0
[/CIF]
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