The material described by Fe4Nb2O9 is Ilmenite-like structured and crystallizes in the trigonal P-3c1 space group. Nb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted NbO6 octahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with six equivalent Fe(1)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and  a faceface with one Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-57°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with six equivalent Nb(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and  a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-57°. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted FeO6 octahedra that share corners with three equivalent Nb(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, edges with three equivalent Nb(1)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-67°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Nb(1), one Fe(2), and two equivalent Fe(1) atoms to form distorted ONbFe3 trigonal pyramids that share corners with four equivalent O(2)Nb2Fe2 trigonal pyramids, corners with eight equivalent O(1)NbFe3 trigonal pyramids,  an edgeedge with one O(2)Nb2Fe2 trigonal pyramid, and edges with three equivalent O(1)NbFe3 trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Nb(1) and two equivalent Fe(2) atoms to form distorted ONb2Fe2 trigonal pyramids that share corners with four equivalent O(2)Nb2Fe2 trigonal pyramids, corners with eight equivalent O(1)NbFe3 trigonal pyramids, edges with two equivalent O(2)Nb2Fe2 trigonal pyramids, and edges with two equivalent O(1)NbFe3 trigonal pyramids. is represented by the CIF card [CIF]
data_Nb2Fe4O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.345
_cell_length_b   5.345
_cell_length_c   14.262
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   352.861
_cell_formula_units_Z   2
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  0.641  1.0
  Nb  Nb1  1  0.000  0.000  0.359  1.0
  Nb  Nb2  1  0.000  0.000  0.859  1.0
  Nb  Nb3  1  0.000  0.000  0.141  1.0
  Fe  Fe4  1  0.333  0.667  0.516  1.0
  Fe  Fe5  1  0.667  0.333  0.484  1.0
  Fe  Fe6  1  0.667  0.333  0.984  1.0
  Fe  Fe7  1  0.333  0.667  0.016  1.0
  Fe  Fe8  1  0.333  0.667  0.807  1.0
  Fe  Fe9  1  0.667  0.333  0.193  1.0
  Fe  Fe10  1  0.667  0.333  0.693  1.0
  Fe  Fe11  1  0.333  0.667  0.307  1.0
  O  O12  1  0.338  0.314  0.584  1.0
  O  O13  1  0.662  0.686  0.416  1.0
  O  O14  1  0.686  0.023  0.584  1.0
  O  O15  1  0.314  0.338  0.916  1.0
  O  O16  1  0.314  0.977  0.416  1.0
  O  O17  1  0.686  0.662  0.084  1.0
  O  O18  1  0.977  0.662  0.584  1.0
  O  O19  1  0.023  0.686  0.916  1.0
  O  O20  1  0.023  0.338  0.416  1.0
  O  O21  1  0.977  0.314  0.084  1.0
  O  O22  1  0.662  0.977  0.916  1.0
  O  O23  1  0.338  0.023  0.084  1.0
  O  O24  1  0.283  0.000  0.750  1.0
  O  O25  1  0.717  0.000  0.250  1.0
  O  O26  1  0.000  0.283  0.750  1.0
  O  O27  1  0.000  0.717  0.250  1.0
  O  O28  1  0.717  0.717  0.750  1.0
  O  O29  1  0.283  0.283  0.250  1.0
[/CIF]
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The material described by Fe4Nb2O9 is Ilmenite-like structured and crystallizes in the trigonal P-3c1 space group. Nb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted NbO6 octahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with six equivalent Fe(1)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and  a faceface with one Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-57°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with six equivalent Nb(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and  a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-57°. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted FeO6 octahedra that share corners with three equivalent Nb(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, edges with three equivalent Nb(1)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-67°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Nb(1), one Fe(2), and two equivalent Fe(1) atoms to form distorted ONbFe3 trigonal pyramids that share corners with four equivalent O(2)Nb2Fe2 trigonal pyramids, corners with eight equivalent O(1)NbFe3 trigonal pyramids,  an edgeedge with one O(2)Nb2Fe2 trigonal pyramid, and edges with three equivalent O(1)NbFe3 trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Nb(1) and two equivalent Fe(2) atoms to form distorted ONb2Fe2 trigonal pyramids that share corners with four equivalent O(2)Nb2Fe2 trigonal pyramids, corners with eight equivalent O(1)NbFe3 trigonal pyramids, edges with two equivalent O(2)Nb2Fe2 trigonal pyramids, and edges with two equivalent O(1)NbFe3 trigonal pyramids. is represented by the CIF card [CIF]
data_Nb2Fe4O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.345
_cell_length_b   5.345
_cell_length_c   14.262
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   352.861
_cell_formula_units_Z   2
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  0.641  1.0
  Nb  Nb1  1  0.000  0.000  0.359  1.0
  Nb  Nb2  1  0.000  0.000  0.859  1.0
  Nb  Nb3  1  0.000  0.000  0.141  1.0
  Fe  Fe4  1  0.333  0.667  0.516  1.0
  Fe  Fe5  1  0.667  0.333  0.484  1.0
  Fe  Fe6  1  0.667  0.333  0.984  1.0
  Fe  Fe7  1  0.333  0.667  0.016  1.0
  Fe  Fe8  1  0.333  0.667  0.807  1.0
  Fe  Fe9  1  0.667  0.333  0.193  1.0
  Fe  Fe10  1  0.667  0.333  0.693  1.0
  Fe  Fe11  1  0.333  0.667  0.307  1.0
  O  O12  1  0.338  0.314  0.584  1.0
  O  O13  1  0.662  0.686  0.416  1.0
  O  O14  1  0.686  0.023  0.584  1.0
  O  O15  1  0.314  0.338  0.916  1.0
  O  O16  1  0.314  0.977  0.416  1.0
  O  O17  1  0.686  0.662  0.084  1.0
  O  O18  1  0.977  0.662  0.584  1.0
  O  O19  1  0.023  0.686  0.916  1.0
  O  O20  1  0.023  0.338  0.416  1.0
  O  O21  1  0.977  0.314  0.084  1.0
  O  O22  1  0.662  0.977  0.916  1.0
  O  O23  1  0.338  0.023  0.084  1.0
  O  O24  1  0.283  0.000  0.750  1.0
  O  O25  1  0.717  0.000  0.250  1.0
  O  O26  1  0.000  0.283  0.750  1.0
  O  O27  1  0.000  0.717  0.250  1.0
  O  O28  1  0.717  0.717  0.750  1.0
  O  O29  1  0.283  0.283  0.250  1.0
[/CIF]
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