The material structure described by Li3NbFe3O8 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-12°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the third Li site, Li(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. Nb(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form NbO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-12°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Fe(1), one Fe(2), and one Fe(3) atom to form OLi2Fe3 square pyramids that share corners with two equivalent O(3)Li2NbFe2 square pyramids, corners with two equivalent O(4)Li2NbFe2 square pyramids, corners with five equivalent O(1)Li2Fe3 square pyramids, edges with four equivalent O(2)Li3NbFe2 octahedra, edges with two equivalent O(3)Li2NbFe2 square pyramids, and edges with two equivalent O(4)Li2NbFe2 square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Nb(1), one Fe(1), and one Fe(2) atom to form OLi3NbFe2 octahedra that share corners with six equivalent O(2)Li3NbFe2 octahedra, edges with four equivalent O(1)Li2Fe3 square pyramids, edges with four equivalent O(3)Li2NbFe2 square pyramids, and edges with four equivalent O(4)Li2NbFe2 square pyramids. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Nb(1), one Fe(1), and one Fe(3) atom to form OLi2NbFe2 square pyramids that share corners with two equivalent O(1)Li2Fe3 square pyramids, corners with two equivalent O(4)Li2NbFe2 square pyramids, corners with five equivalent O(3)Li2NbFe2 square pyramids, edges with four equivalent O(2)Li3NbFe2 octahedra, edges with two equivalent O(1)Li2Fe3 square pyramids, and edges with two equivalent O(4)Li2NbFe2 square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Nb(1), one Fe(2), and one Fe(3) atom to form OLi2NbFe2 square pyramids that share corners with two equivalent O(1)Li2Fe3 square pyramids, corners with two equivalent O(3)Li2NbFe2 square pyramids, corners with five equivalent O(4)Li2NbFe2 square pyramids, edges with four equivalent O(2)Li3NbFe2 octahedra, edges with two equivalent O(1)Li2Fe3 square pyramids, and edges with two equivalent O(3)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   6.018
_cell_length_b   6.053
_cell_length_c   6.082
_cell_angle_alpha   119.411
_cell_angle_beta   119.131
_cell_angle_gamma   90.698
_symmetry_Int_Tables_number   1
_cell_volume   159.114
_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  0.500  0.500  0.500  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Nb  Nb3  1  0.000  0.000  0.000  1.0
  Fe  Fe4  1  0.000  0.500  0.500  1.0
  Fe  Fe5  1  0.000  0.000  0.500  1.0
  Fe  Fe6  1  0.000  0.500  0.000  1.0
  O  O7  1  0.204  0.724  0.457  1.0
  O  O8  1  0.766  0.753  0.530  1.0
  O  O9  1  0.775  0.250  0.012  1.0
  O  O10  1  0.773  0.747  0.996  1.0
  O  O11  1  0.227  0.253  0.004  1.0
  O  O12  1  0.225  0.750  0.988  1.0
  O  O13  1  0.234  0.247  0.470  1.0
  O  O14  1  0.796  0.276  0.543  1.0
[/CIF]
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The material structure described by Li3NbFe3O8 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-12°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the third Li site, Li(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. Nb(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form NbO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-12°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Fe(1), one Fe(2), and one Fe(3) atom to form OLi2Fe3 square pyramids that share corners with two equivalent O(3)Li2NbFe2 square pyramids, corners with two equivalent O(4)Li2NbFe2 square pyramids, corners with five equivalent O(1)Li2Fe3 square pyramids, edges with four equivalent O(2)Li3NbFe2 octahedra, edges with two equivalent O(3)Li2NbFe2 square pyramids, and edges with two equivalent O(4)Li2NbFe2 square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Nb(1), one Fe(1), and one Fe(2) atom to form OLi3NbFe2 octahedra that share corners with six equivalent O(2)Li3NbFe2 octahedra, edges with four equivalent O(1)Li2Fe3 square pyramids, edges with four equivalent O(3)Li2NbFe2 square pyramids, and edges with four equivalent O(4)Li2NbFe2 square pyramids. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Nb(1), one Fe(1), and one Fe(3) atom to form OLi2NbFe2 square pyramids that share corners with two equivalent O(1)Li2Fe3 square pyramids, corners with two equivalent O(4)Li2NbFe2 square pyramids, corners with five equivalent O(3)Li2NbFe2 square pyramids, edges with four equivalent O(2)Li3NbFe2 octahedra, edges with two equivalent O(1)Li2Fe3 square pyramids, and edges with two equivalent O(4)Li2NbFe2 square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Nb(1), one Fe(2), and one Fe(3) atom to form OLi2NbFe2 square pyramids that share corners with two equivalent O(1)Li2Fe3 square pyramids, corners with two equivalent O(3)Li2NbFe2 square pyramids, corners with five equivalent O(4)Li2NbFe2 square pyramids, edges with four equivalent O(2)Li3NbFe2 octahedra, edges with two equivalent O(1)Li2Fe3 square pyramids, and edges with two equivalent O(3)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   6.018
_cell_length_b   6.053
_cell_length_c   6.082
_cell_angle_alpha   119.411
_cell_angle_beta   119.131
_cell_angle_gamma   90.698
_symmetry_Int_Tables_number   1
_cell_volume   159.114
_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  0.500  0.500  0.500  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Nb  Nb3  1  0.000  0.000  0.000  1.0
  Fe  Fe4  1  0.000  0.500  0.500  1.0
  Fe  Fe5  1  0.000  0.000  0.500  1.0
  Fe  Fe6  1  0.000  0.500  0.000  1.0
  O  O7  1  0.204  0.724  0.457  1.0
  O  O8  1  0.766  0.753  0.530  1.0
  O  O9  1  0.775  0.250  0.012  1.0
  O  O10  1  0.773  0.747  0.996  1.0
  O  O11  1  0.227  0.253  0.004  1.0
  O  O12  1  0.225  0.750  0.988  1.0
  O  O13  1  0.234  0.247  0.470  1.0
  O  O14  1  0.796  0.276  0.543  1.0
[/CIF]
.