The structure described by Li3NbFe3O8 crystallizes in the trigonal R-3m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. Nb(1) is bonded to six equivalent O(2) atoms to form NbO6 octahedra that share edges with six equivalent Li(1)O6 octahedra and edges with six equivalent Fe(1)O6 octahedra. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Fe(1) atoms to form OLi3Fe3 octahedra that share corners with six equivalent O(1)Li3Fe3 octahedra and edges with twelve equivalent O(2)Li2NbFe2 square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Li(1), one Nb(1), and two equivalent Fe(1) atoms to form OLi2NbFe2 square pyramids that share corners with nine equivalent O(2)Li2NbFe2 square pyramids, edges with four equivalent O(1)Li3Fe3 octahedra, and edges with four equivalent O(2)Li2NbFe2 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3NbFe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.112
_cell_length_b   6.112
_cell_length_c   6.112
_cell_angle_alpha   59.389
_cell_angle_beta   59.389
_cell_angle_gamma   59.389
_symmetry_Int_Tables_number   1
_cell_volume   159.186
_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  0.000  0.500  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Li  Li2  1  0.000  0.500  0.000  1.0
  Nb  Nb3  1  0.000  0.000  0.000  1.0
  Fe  Fe4  1  0.500  0.500  0.000  1.0
  Fe  Fe5  1  0.000  0.500  0.500  1.0
  Fe  Fe6  1  0.500  0.000  0.500  1.0
  O  O7  1  0.741  0.741  0.741  1.0
  O  O8  1  0.235  0.235  0.756  1.0
  O  O9  1  0.756  0.235  0.235  1.0
  O  O10  1  0.259  0.259  0.259  1.0
  O  O11  1  0.235  0.756  0.235  1.0
  O  O12  1  0.765  0.765  0.244  1.0
  O  O13  1  0.244  0.765  0.765  1.0
  O  O14  1  0.765  0.244  0.765  1.0
[/CIF]
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The structure described by Li3NbFe3O8 crystallizes in the trigonal R-3m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. Nb(1) is bonded to six equivalent O(2) atoms to form NbO6 octahedra that share edges with six equivalent Li(1)O6 octahedra and edges with six equivalent Fe(1)O6 octahedra. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Fe(1) atoms to form OLi3Fe3 octahedra that share corners with six equivalent O(1)Li3Fe3 octahedra and edges with twelve equivalent O(2)Li2NbFe2 square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Li(1), one Nb(1), and two equivalent Fe(1) atoms to form OLi2NbFe2 square pyramids that share corners with nine equivalent O(2)Li2NbFe2 square pyramids, edges with four equivalent O(1)Li3Fe3 octahedra, and edges with four equivalent O(2)Li2NbFe2 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3NbFe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.112
_cell_length_b   6.112
_cell_length_c   6.112
_cell_angle_alpha   59.389
_cell_angle_beta   59.389
_cell_angle_gamma   59.389
_symmetry_Int_Tables_number   1
_cell_volume   159.186
_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  0.000  0.500  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Li  Li2  1  0.000  0.500  0.000  1.0
  Nb  Nb3  1  0.000  0.000  0.000  1.0
  Fe  Fe4  1  0.500  0.500  0.000  1.0
  Fe  Fe5  1  0.000  0.500  0.500  1.0
  Fe  Fe6  1  0.500  0.000  0.500  1.0
  O  O7  1  0.741  0.741  0.741  1.0
  O  O8  1  0.235  0.235  0.756  1.0
  O  O9  1  0.756  0.235  0.235  1.0
  O  O10  1  0.259  0.259  0.259  1.0
  O  O11  1  0.235  0.756  0.235  1.0
  O  O12  1  0.765  0.765  0.244  1.0
  O  O13  1  0.244  0.765  0.765  1.0
  O  O14  1  0.765  0.244  0.765  1.0
[/CIF]
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