The compound described by Nb2O3F2 crystallizes in the triclinic P-1 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(2), one O(3), two equivalent O(1), one F(1), and one F(2) atom to form a mixture of edge and corner-sharing NbO4F2 octahedra. The corner-sharing octahedral tilt angles range from 34-46°. In the second Nb site, Nb(2) is bonded to one O(1), one O(3), two equivalent O(2), one F(1), and one F(2) atom to form a mixture of edge and corner-sharing NbO4F2 octahedra. The corner-sharing octahedral tilt angles range from 34-46°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Nb(2) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Nb(1) and two equivalent Nb(2) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(2) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb2O3F2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.222
_cell_length_b   5.783
_cell_length_c   6.929
_cell_angle_alpha   104.354
_cell_angle_beta   109.573
_cell_angle_gamma   91.496
_symmetry_Int_Tables_number   1
_cell_volume   189.607
_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  0.069  0.673  0.192  1.0
  Nb  Nb1  1  0.425  0.807  0.821  1.0
  Nb  Nb2  1  0.575  0.193  0.179  1.0
  Nb  Nb3  1  0.931  0.327  0.808  1.0
  O  O4  1  0.746  0.646  0.902  1.0
  O  O5  1  0.652  0.149  0.906  1.0
  O  O6  1  0.146  0.517  0.727  1.0
  O  O7  1  0.854  0.483  0.273  1.0
  O  O8  1  0.348  0.851  0.094  1.0
  O  O9  1  0.254  0.354  0.098  1.0
  F  F10  1  0.614  0.246  0.502  1.0
  F  F11  1  0.922  0.003  0.284  1.0
  F  F12  1  0.078  0.997  0.716  1.0
  F  F13  1  0.386  0.754  0.498  1.0
[/CIF]
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The compound described by Nb2O3F2 crystallizes in the triclinic P-1 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(2), one O(3), two equivalent O(1), one F(1), and one F(2) atom to form a mixture of edge and corner-sharing NbO4F2 octahedra. The corner-sharing octahedral tilt angles range from 34-46°. In the second Nb site, Nb(2) is bonded to one O(1), one O(3), two equivalent O(2), one F(1), and one F(2) atom to form a mixture of edge and corner-sharing NbO4F2 octahedra. The corner-sharing octahedral tilt angles range from 34-46°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Nb(2) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Nb(1) and two equivalent Nb(2) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(2) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb2O3F2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.222
_cell_length_b   5.783
_cell_length_c   6.929
_cell_angle_alpha   104.354
_cell_angle_beta   109.573
_cell_angle_gamma   91.496
_symmetry_Int_Tables_number   1
_cell_volume   189.607
_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  0.069  0.673  0.192  1.0
  Nb  Nb1  1  0.425  0.807  0.821  1.0
  Nb  Nb2  1  0.575  0.193  0.179  1.0
  Nb  Nb3  1  0.931  0.327  0.808  1.0
  O  O4  1  0.746  0.646  0.902  1.0
  O  O5  1  0.652  0.149  0.906  1.0
  O  O6  1  0.146  0.517  0.727  1.0
  O  O7  1  0.854  0.483  0.273  1.0
  O  O8  1  0.348  0.851  0.094  1.0
  O  O9  1  0.254  0.354  0.098  1.0
  F  F10  1  0.614  0.246  0.502  1.0
  F  F11  1  0.922  0.003  0.284  1.0
  F  F12  1  0.078  0.997  0.716  1.0
  F  F13  1  0.386  0.754  0.498  1.0
[/CIF]
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