The material described by CaPbO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Pb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedral tilt angles range from 38-43°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1) and two equivalent Pb(1) atoms. In the second O site, O(2) is bonded to two equivalent Ca(1) and two equivalent Pb(1) atoms to form distorted corner-sharing OCa2Pb2 trigonal pyramids. is represented by the CIF file [CIF]
data_CaPbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.678
_cell_length_b   5.928
_cell_length_c   8.178
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   275.273
_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
  Ca  Ca0  1  0.982  0.061  0.250  1.0
  Ca  Ca1  1  0.482  0.439  0.750  1.0
  Ca  Ca2  1  0.518  0.561  0.250  1.0
  Ca  Ca3  1  0.018  0.939  0.750  1.0
  Pb  Pb4  1  0.500  0.000  0.000  1.0
  Pb  Pb5  1  0.000  0.500  0.000  1.0
  Pb  Pb6  1  0.000  0.500  0.500  1.0
  Pb  Pb7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.690  0.305  0.434  1.0
  O  O9  1  0.190  0.195  0.566  1.0
  O  O10  1  0.810  0.805  0.066  1.0
  O  O11  1  0.310  0.695  0.934  1.0
  O  O12  1  0.310  0.695  0.566  1.0
  O  O13  1  0.810  0.805  0.434  1.0
  O  O14  1  0.190  0.195  0.934  1.0
  O  O15  1  0.690  0.305  0.066  1.0
  O  O16  1  0.126  0.440  0.250  1.0
  O  O17  1  0.626  0.060  0.750  1.0
  O  O18  1  0.374  0.940  0.250  1.0
  O  O19  1  0.874  0.560  0.750  1.0
[/CIF]
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The material described by CaPbO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Pb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedral tilt angles range from 38-43°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1) and two equivalent Pb(1) atoms. In the second O site, O(2) is bonded to two equivalent Ca(1) and two equivalent Pb(1) atoms to form distorted corner-sharing OCa2Pb2 trigonal pyramids. is represented by the CIF file [CIF]
data_CaPbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.678
_cell_length_b   5.928
_cell_length_c   8.178
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   275.273
_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
  Ca  Ca0  1  0.982  0.061  0.250  1.0
  Ca  Ca1  1  0.482  0.439  0.750  1.0
  Ca  Ca2  1  0.518  0.561  0.250  1.0
  Ca  Ca3  1  0.018  0.939  0.750  1.0
  Pb  Pb4  1  0.500  0.000  0.000  1.0
  Pb  Pb5  1  0.000  0.500  0.000  1.0
  Pb  Pb6  1  0.000  0.500  0.500  1.0
  Pb  Pb7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.690  0.305  0.434  1.0
  O  O9  1  0.190  0.195  0.566  1.0
  O  O10  1  0.810  0.805  0.066  1.0
  O  O11  1  0.310  0.695  0.934  1.0
  O  O12  1  0.310  0.695  0.566  1.0
  O  O13  1  0.810  0.805  0.434  1.0
  O  O14  1  0.190  0.195  0.934  1.0
  O  O15  1  0.690  0.305  0.066  1.0
  O  O16  1  0.126  0.440  0.250  1.0
  O  O17  1  0.626  0.060  0.750  1.0
  O  O18  1  0.374  0.940  0.250  1.0
  O  O19  1  0.874  0.560  0.750  1.0
[/CIF]
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