The compound described by PbZrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Zr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 25°. Pb(1) is bonded in a 3-coordinate geometry to two equivalent O(1) and two equivalent O(2) 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 3-coordinate geometry to two equivalent Zr(1) and one Pb(1) atom. is represented by the CIF card [CIF]
data_ZrPbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.889
_cell_length_b   5.927
_cell_length_c   8.354
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   291.636
_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  0.000  0.000  0.000  1.0
  Zr  Zr1  1  0.000  0.000  0.500  1.0
  Zr  Zr2  1  0.500  0.500  0.000  1.0
  Zr  Zr3  1  0.500  0.500  0.500  1.0
  Pb  Pb4  1  0.007  0.524  0.250  1.0
  Pb  Pb5  1  0.493  0.024  0.250  1.0
  Pb  Pb6  1  0.507  0.976  0.750  1.0
  Pb  Pb7  1  0.993  0.476  0.750  1.0
  O  O8  1  0.077  0.016  0.750  1.0
  O  O9  1  0.212  0.288  0.040  1.0
  O  O10  1  0.212  0.288  0.460  1.0
  O  O11  1  0.288  0.788  0.040  1.0
  O  O12  1  0.288  0.788  0.460  1.0
  O  O13  1  0.423  0.516  0.750  1.0
  O  O14  1  0.577  0.484  0.250  1.0
  O  O15  1  0.712  0.212  0.540  1.0
  O  O16  1  0.712  0.212  0.960  1.0
  O  O17  1  0.788  0.712  0.540  1.0
  O  O18  1  0.788  0.712  0.960  1.0
  O  O19  1  0.923  0.984  0.250  1.0
[/CIF]
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The compound described by PbZrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Zr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 25°. Pb(1) is bonded in a 3-coordinate geometry to two equivalent O(1) and two equivalent O(2) 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 3-coordinate geometry to two equivalent Zr(1) and one Pb(1) atom. is represented by the CIF card [CIF]
data_ZrPbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.889
_cell_length_b   5.927
_cell_length_c   8.354
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   291.636
_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  0.000  0.000  0.000  1.0
  Zr  Zr1  1  0.000  0.000  0.500  1.0
  Zr  Zr2  1  0.500  0.500  0.000  1.0
  Zr  Zr3  1  0.500  0.500  0.500  1.0
  Pb  Pb4  1  0.007  0.524  0.250  1.0
  Pb  Pb5  1  0.493  0.024  0.250  1.0
  Pb  Pb6  1  0.507  0.976  0.750  1.0
  Pb  Pb7  1  0.993  0.476  0.750  1.0
  O  O8  1  0.077  0.016  0.750  1.0
  O  O9  1  0.212  0.288  0.040  1.0
  O  O10  1  0.212  0.288  0.460  1.0
  O  O11  1  0.288  0.788  0.040  1.0
  O  O12  1  0.288  0.788  0.460  1.0
  O  O13  1  0.423  0.516  0.750  1.0
  O  O14  1  0.577  0.484  0.250  1.0
  O  O15  1  0.712  0.212  0.540  1.0
  O  O16  1  0.712  0.212  0.960  1.0
  O  O17  1  0.788  0.712  0.540  1.0
  O  O18  1  0.788  0.712  0.960  1.0
  O  O19  1  0.923  0.984  0.250  1.0
[/CIF]
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