The crystal structure described by Li4NbFe5O12 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(3), and two equivalent O(2) atoms. Nb(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form NbO6 octahedra that share edges with six equivalent Fe(2)O6 octahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing FeO6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form FeO6 octahedra that share edges with three equivalent Nb(1)O6 octahedra and edges with three equivalent Fe(2)O6 octahedra. In the third Fe site, Fe(3) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing FeO6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Nb(1), and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded to two equivalent Li(1), one Fe(3), and two equivalent Fe(1) atoms to form a mixture of corner and edge-sharing OLi2Fe3 square pyramids. In the third O site, O(3) is bonded to two equivalent Li(1), one Fe(3), and two equivalent Fe(1) atoms to form a mixture of corner and edge-sharing OLi2Fe3 square pyramids. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Nb(1) and two equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_Li4NbFe5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.278
_cell_length_b   5.278
_cell_length_c   10.494
_cell_angle_alpha   87.079
_cell_angle_beta   87.079
_cell_angle_gamma   120.097
_symmetry_Int_Tables_number   1
_cell_volume   251.565
_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  0.875  0.536  0.289  1.0
  Li  Li1  1  0.464  0.125  0.711  1.0
  Li  Li2  1  0.536  0.875  0.289  1.0
  Li  Li3  1  0.125  0.464  0.711  1.0
  Nb  Nb4  1  0.000  0.000  0.000  1.0
  Fe  Fe5  1  0.837  0.163  0.500  1.0
  Fe  Fe6  1  0.665  0.335  0.000  1.0
  Fe  Fe7  1  0.500  0.500  0.500  1.0
  Fe  Fe8  1  0.335  0.665  0.000  1.0
  Fe  Fe9  1  0.163  0.837  0.500  1.0
  O  O10  1  0.018  0.350  0.899  1.0
  O  O11  1  0.650  0.982  0.101  1.0
  O  O12  1  0.813  0.465  0.607  1.0
  O  O13  1  0.535  0.187  0.393  1.0
  O  O14  1  0.839  0.839  0.396  1.0
  O  O15  1  0.690  0.690  0.904  1.0
  O  O16  1  0.310  0.310  0.096  1.0
  O  O17  1  0.161  0.161  0.604  1.0
  O  O18  1  0.465  0.813  0.607  1.0
  O  O19  1  0.187  0.535  0.393  1.0
  O  O20  1  0.350  0.018  0.899  1.0
  O  O21  1  0.982  0.650  0.101  1.0
[/CIF]
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The crystal structure described by Li4NbFe5O12 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(3), and two equivalent O(2) atoms. Nb(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form NbO6 octahedra that share edges with six equivalent Fe(2)O6 octahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing FeO6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form FeO6 octahedra that share edges with three equivalent Nb(1)O6 octahedra and edges with three equivalent Fe(2)O6 octahedra. In the third Fe site, Fe(3) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing FeO6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Nb(1), and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded to two equivalent Li(1), one Fe(3), and two equivalent Fe(1) atoms to form a mixture of corner and edge-sharing OLi2Fe3 square pyramids. In the third O site, O(3) is bonded to two equivalent Li(1), one Fe(3), and two equivalent Fe(1) atoms to form a mixture of corner and edge-sharing OLi2Fe3 square pyramids. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Nb(1) and two equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_Li4NbFe5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.278
_cell_length_b   5.278
_cell_length_c   10.494
_cell_angle_alpha   87.079
_cell_angle_beta   87.079
_cell_angle_gamma   120.097
_symmetry_Int_Tables_number   1
_cell_volume   251.565
_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  0.875  0.536  0.289  1.0
  Li  Li1  1  0.464  0.125  0.711  1.0
  Li  Li2  1  0.536  0.875  0.289  1.0
  Li  Li3  1  0.125  0.464  0.711  1.0
  Nb  Nb4  1  0.000  0.000  0.000  1.0
  Fe  Fe5  1  0.837  0.163  0.500  1.0
  Fe  Fe6  1  0.665  0.335  0.000  1.0
  Fe  Fe7  1  0.500  0.500  0.500  1.0
  Fe  Fe8  1  0.335  0.665  0.000  1.0
  Fe  Fe9  1  0.163  0.837  0.500  1.0
  O  O10  1  0.018  0.350  0.899  1.0
  O  O11  1  0.650  0.982  0.101  1.0
  O  O12  1  0.813  0.465  0.607  1.0
  O  O13  1  0.535  0.187  0.393  1.0
  O  O14  1  0.839  0.839  0.396  1.0
  O  O15  1  0.690  0.690  0.904  1.0
  O  O16  1  0.310  0.310  0.096  1.0
  O  O17  1  0.161  0.161  0.604  1.0
  O  O18  1  0.465  0.813  0.607  1.0
  O  O19  1  0.187  0.535  0.393  1.0
  O  O20  1  0.350  0.018  0.899  1.0
  O  O21  1  0.982  0.650  0.101  1.0
[/CIF]
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