The compound described by PbZrO3 is Pb (Zr_0.50 Ti_0.48) O_3 structured and crystallizes in the orthorhombic Amm2 space group. Zr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 13-18°. Pb(1) is bonded in a distorted pentagonal planar geometry to one O(2) and four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Zr(1) and two equivalent Pb(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Zr(1) and one Pb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrPbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.277
_cell_length_b   4.277
_cell_length_c   4.176
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   91.635
_symmetry_Int_Tables_number   1
_cell_volume   76.358
_cell_formula_units_Z   1
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  0.507  0.493  0.500  1.0
  Pb  Pb1  1  0.945  0.055  0.000  1.0
  O  O2  1  0.032  0.437  0.500  1.0
  O  O3  1  0.563  0.968  0.500  1.0
  O  O4  1  0.560  0.440  0.000  1.0
[/CIF]
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The compound described by PbZrO3 is Pb (Zr_0.50 Ti_0.48) O_3 structured and crystallizes in the orthorhombic Amm2 space group. Zr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 13-18°. Pb(1) is bonded in a distorted pentagonal planar geometry to one O(2) and four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Zr(1) and two equivalent Pb(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Zr(1) and one Pb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrPbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.277
_cell_length_b   4.277
_cell_length_c   4.176
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   91.635
_symmetry_Int_Tables_number   1
_cell_volume   76.358
_cell_formula_units_Z   1
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  0.507  0.493  0.500  1.0
  Pb  Pb1  1  0.945  0.055  0.000  1.0
  O  O2  1  0.032  0.437  0.500  1.0
  O  O3  1  0.563  0.968  0.500  1.0
  O  O4  1  0.560  0.440  0.000  1.0
[/CIF]
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