The material described by LiFePbO3 crystallizes in the tetragonal P4/mmm space group. Li(1) is bonded in a distorted square co-planar geometry to two equivalent Pb(1) and four equivalent O(1) atoms. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and corners with eight equivalent Pb(1)Li2O4 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. Pb(1) is bonded to two equivalent Li(1) and four equivalent O(2) atoms to form PbLi2O4 octahedra that share corners with six equivalent Pb(1)Li2O4 octahedra, corners with eight equivalent Fe(1)O6 octahedra, and edges with four equivalent Pb(1)Li2O4 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a square co-planar geometry to two equivalent Li(1) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to two equivalent Fe(1) and four equivalent Pb(1) atoms to form a mixture of edge and corner-sharing OFe2Pb4 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_LiFePbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.858
_cell_length_b   5.176
_cell_length_c   3.859
_cell_angle_alpha   90.007
_cell_angle_beta   90.001
_cell_angle_gamma   89.986
_symmetry_Int_Tables_number   1
_cell_volume   77.060
_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
  Li  Li0  1  0.000  0.500  0.000  1.0
  Fe  Fe1  1  0.500  0.500  0.500  1.0
  Pb  Pb2  1  1.000  0.000  1.000  1.0
  O  O3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.500  0.000  0.500  1.0
  O  O5  1  0.000  0.500  0.500  1.0
[/CIF]
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The material described by LiFePbO3 crystallizes in the tetragonal P4/mmm space group. Li(1) is bonded in a distorted square co-planar geometry to two equivalent Pb(1) and four equivalent O(1) atoms. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and corners with eight equivalent Pb(1)Li2O4 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. Pb(1) is bonded to two equivalent Li(1) and four equivalent O(2) atoms to form PbLi2O4 octahedra that share corners with six equivalent Pb(1)Li2O4 octahedra, corners with eight equivalent Fe(1)O6 octahedra, and edges with four equivalent Pb(1)Li2O4 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a square co-planar geometry to two equivalent Li(1) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to two equivalent Fe(1) and four equivalent Pb(1) atoms to form a mixture of edge and corner-sharing OFe2Pb4 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_LiFePbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.858
_cell_length_b   5.176
_cell_length_c   3.859
_cell_angle_alpha   90.007
_cell_angle_beta   90.001
_cell_angle_gamma   89.986
_symmetry_Int_Tables_number   1
_cell_volume   77.060
_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
  Li  Li0  1  0.000  0.500  0.000  1.0
  Fe  Fe1  1  0.500  0.500  0.500  1.0
  Pb  Pb2  1  1.000  0.000  1.000  1.0
  O  O3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.500  0.000  0.500  1.0
  O  O5  1  0.000  0.500  0.500  1.0
[/CIF]
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