The material described by Nb2O3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form a mixture of edge, corner, and face-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 43-46°. In the second Nb site, Nb(2) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form a mixture of edge, corner, and face-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 43-46°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Nb(1) and three equivalent Nb(2) atoms. In the second O site, O(2) is bonded to two equivalent Nb(2) and three equivalent Nb(1) atoms to form distorted edge-sharing ONb5 trigonal bipyramids. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Nb(2) and two equivalent Nb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.087
_cell_length_b   6.087
_cell_length_c   7.587
_cell_angle_alpha   68.331
_cell_angle_beta   68.331
_cell_angle_gamma   27.284
_symmetry_Int_Tables_number   1
_cell_volume   119.204
_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  0.163  0.163  0.155  1.0
  Nb  Nb1  1  0.837  0.837  0.845  1.0
  Nb  Nb2  1  0.340  0.340  0.358  1.0
  Nb  Nb3  1  0.660  0.660  0.642  1.0
  O  O4  1  0.139  0.139  0.447  1.0
  O  O5  1  0.861  0.861  0.553  1.0
  O  O6  1  0.190  0.190  0.847  1.0
  O  O7  1  0.810  0.810  0.153  1.0
  O  O8  1  0.474  0.474  0.794  1.0
  O  O9  1  0.526  0.526  0.206  1.0
[/CIF]
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The material described by Nb2O3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form a mixture of edge, corner, and face-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 43-46°. In the second Nb site, Nb(2) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form a mixture of edge, corner, and face-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 43-46°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Nb(1) and three equivalent Nb(2) atoms. In the second O site, O(2) is bonded to two equivalent Nb(2) and three equivalent Nb(1) atoms to form distorted edge-sharing ONb5 trigonal bipyramids. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Nb(2) and two equivalent Nb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.087
_cell_length_b   6.087
_cell_length_c   7.587
_cell_angle_alpha   68.331
_cell_angle_beta   68.331
_cell_angle_gamma   27.284
_symmetry_Int_Tables_number   1
_cell_volume   119.204
_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  0.163  0.163  0.155  1.0
  Nb  Nb1  1  0.837  0.837  0.845  1.0
  Nb  Nb2  1  0.340  0.340  0.358  1.0
  Nb  Nb3  1  0.660  0.660  0.642  1.0
  O  O4  1  0.139  0.139  0.447  1.0
  O  O5  1  0.861  0.861  0.553  1.0
  O  O6  1  0.190  0.190  0.847  1.0
  O  O7  1  0.810  0.810  0.153  1.0
  O  O8  1  0.474  0.474  0.794  1.0
  O  O9  1  0.526  0.526  0.206  1.0
[/CIF]
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