The material structure described by BaZrTiPbO6 crystallizes in the tetragonal P4mm space group. Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(4) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ti(1)O6 octahedra. Zr(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), and four equivalent O(1) atoms. Ti(1) is bonded to one O(3), one O(4), and four equivalent O(2) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 9°. Pb(1) is bonded in a 4-coordinate geometry to four equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ti(1), and two equivalent Pb(1) atoms. In the third O site, O(3) is bonded in a linear geometry to one Zr(1) and one Ti(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to four equivalent Ba(1), one Zr(1), and one Ti(1) atom. is represented by the CIF file [CIF]
data_BaZrTiPbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.084
_cell_length_b   4.084
_cell_length_c   8.581
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   143.098
_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
  Ba  Ba0  1  0.000  0.000  0.518  1.0
  Zr  Zr1  1  0.500  0.500  0.252  1.0
  Ti  Ti2  1  0.500  0.500  0.768  1.0
  Pb  Pb3  1  0.000  0.000  0.977  1.0
  O  O4  1  0.500  0.000  0.299  1.0
  O  O5  1  0.500  0.000  0.787  1.0
  O  O6  1  0.000  0.500  0.299  1.0
  O  O7  1  0.000  0.500  0.787  1.0
  O  O8  1  0.500  0.500  0.017  1.0
  O  O9  1  0.500  0.500  0.557  1.0
[/CIF]
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The material structure described by BaZrTiPbO6 crystallizes in the tetragonal P4mm space group. Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(4) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ti(1)O6 octahedra. Zr(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), and four equivalent O(1) atoms. Ti(1) is bonded to one O(3), one O(4), and four equivalent O(2) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 9°. Pb(1) is bonded in a 4-coordinate geometry to four equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ti(1), and two equivalent Pb(1) atoms. In the third O site, O(3) is bonded in a linear geometry to one Zr(1) and one Ti(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to four equivalent Ba(1), one Zr(1), and one Ti(1) atom. is represented by the CIF file [CIF]
data_BaZrTiPbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.084
_cell_length_b   4.084
_cell_length_c   8.581
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   143.098
_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
  Ba  Ba0  1  0.000  0.000  0.518  1.0
  Zr  Zr1  1  0.500  0.500  0.252  1.0
  Ti  Ti2  1  0.500  0.500  0.768  1.0
  Pb  Pb3  1  0.000  0.000  0.977  1.0
  O  O4  1  0.500  0.000  0.299  1.0
  O  O5  1  0.500  0.000  0.787  1.0
  O  O6  1  0.000  0.500  0.299  1.0
  O  O7  1  0.000  0.500  0.787  1.0
  O  O8  1  0.500  0.500  0.017  1.0
  O  O9  1  0.500  0.500  0.557  1.0
[/CIF]
.