The crystal structure described by NbFe(PbO3)2 crystallizes in the tetragonal P4/mmm space group. Nb(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form NbO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedra are not tilted. Fe(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedra are not tilted. Pb(1) is bonded in a 4-coordinate geometry to four equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Fe(1) and four equivalent Pb(1) atoms. In the third O site, O(3) is bonded in a linear geometry to one Nb(1) and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbFe(PbO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.052
_cell_length_b   4.052
_cell_length_c   8.124
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   133.389
_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
  Nb  Nb0  1  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.000  0.000  0.500  1.0
  Pb  Pb2  1  0.500  0.500  0.282  1.0
  Pb  Pb3  1  0.500  0.500  0.718  1.0
  O  O4  1  0.500  0.000  0.000  1.0
  O  O5  1  0.500  0.000  0.500  1.0
  O  O6  1  0.000  0.500  0.000  1.0
  O  O7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.000  0.000  0.249  1.0
  O  O9  1  0.000  0.000  0.751  1.0
[/CIF]
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The crystal structure described by NbFe(PbO3)2 crystallizes in the tetragonal P4/mmm space group. Nb(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form NbO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedra are not tilted. Fe(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedra are not tilted. Pb(1) is bonded in a 4-coordinate geometry to four equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Fe(1) and four equivalent Pb(1) atoms. In the third O site, O(3) is bonded in a linear geometry to one Nb(1) and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbFe(PbO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.052
_cell_length_b   4.052
_cell_length_c   8.124
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   133.389
_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
  Nb  Nb0  1  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.000  0.000  0.500  1.0
  Pb  Pb2  1  0.500  0.500  0.282  1.0
  Pb  Pb3  1  0.500  0.500  0.718  1.0
  O  O4  1  0.500  0.000  0.000  1.0
  O  O5  1  0.500  0.000  0.500  1.0
  O  O6  1  0.000  0.500  0.000  1.0
  O  O7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.000  0.000  0.249  1.0
  O  O9  1  0.000  0.000  0.751  1.0
[/CIF]
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