The material described by FeNbO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pnc2 space group. Nb(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted NbO6 octahedra that share corners with four equivalent Nb(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-56°. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with four equivalent Nb(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, and edges with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-56°. There are two inequivalent O sites. In the first O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Nb(1) and one Fe(1) atom. In the second O site, O(1) is bonded in a trigonal planar geometry to one Nb(1) and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_NbFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.733
_cell_length_b   5.046
_cell_length_c   5.718
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   136.541
_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  0.500  0.750  0.314  1.0
  Nb  Nb1  1  0.000  0.750  0.814  1.0
  Fe  Fe2  1  0.500  0.250  0.667  1.0
  Fe  Fe3  1  1.000  0.250  0.167  1.0
  O  O4  1  0.724  0.429  0.392  1.0
  O  O5  1  0.276  0.071  0.392  1.0
  O  O6  1  0.224  0.071  0.892  1.0
  O  O7  1  0.776  0.429  0.892  1.0
  O  O8  1  0.772  0.919  0.118  1.0
  O  O9  1  0.228  0.581  0.118  1.0
  O  O10  1  0.272  0.581  0.618  1.0
  O  O11  1  0.728  0.919  0.618  1.0
[/CIF]
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The material described by FeNbO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pnc2 space group. Nb(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted NbO6 octahedra that share corners with four equivalent Nb(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-56°. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with four equivalent Nb(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, and edges with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-56°. There are two inequivalent O sites. In the first O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Nb(1) and one Fe(1) atom. In the second O site, O(1) is bonded in a trigonal planar geometry to one Nb(1) and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_NbFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.733
_cell_length_b   5.046
_cell_length_c   5.718
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   136.541
_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  0.500  0.750  0.314  1.0
  Nb  Nb1  1  0.000  0.750  0.814  1.0
  Fe  Fe2  1  0.500  0.250  0.667  1.0
  Fe  Fe3  1  1.000  0.250  0.167  1.0
  O  O4  1  0.724  0.429  0.392  1.0
  O  O5  1  0.276  0.071  0.392  1.0
  O  O6  1  0.224  0.071  0.892  1.0
  O  O7  1  0.776  0.429  0.892  1.0
  O  O8  1  0.772  0.919  0.118  1.0
  O  O9  1  0.228  0.581  0.118  1.0
  O  O10  1  0.272  0.581  0.618  1.0
  O  O11  1  0.728  0.919  0.618  1.0
[/CIF]
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