The crystal structure described by Nb2O2F3 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), two equivalent O(1), one F(1), one F(2), and one F(3) atom to form a mixture of edge and corner-sharing NbO3F3 octahedra. The corner-sharing octahedral tilt angles range from 35-44°. In the second Nb site, Nb(2) is bonded to one O(1), two equivalent O(2), one F(1), one F(2), and one F(3) atom to form a mixture of edge and corner-sharing NbO3F3 octahedra. The corner-sharing octahedral tilt angles range from 35-44°. There are two 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 3-coordinate geometry to one Nb(1) and two equivalent Nb(2) atoms. There are three 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. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(2) atom. is represented by the CIF card [CIF]
data_Nb2O2F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.229
_cell_length_b   5.768
_cell_length_c   7.045
_cell_angle_alpha   109.027
_cell_angle_beta   111.650
_cell_angle_gamma   90.013
_symmetry_Int_Tables_number   1
_cell_volume   184.964
_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  0.405  0.313  0.319  1.0
  Nb  Nb1  1  0.595  0.687  0.681  1.0
  Nb  Nb2  1  0.085  0.188  0.681  1.0
  Nb  Nb3  1  0.915  0.812  0.319  1.0
  O  O4  1  0.243  0.641  0.402  1.0
  O  O5  1  0.757  0.359  0.598  1.0
  O  O6  1  0.160  0.141  0.402  1.0
  O  O7  1  0.840  0.859  0.598  1.0
  F  F8  1  0.106  0.250  0.000  1.0
  F  F9  1  0.894  0.750  1.000  1.0
  F  F10  1  0.553  0.969  0.205  1.0
  F  F11  1  0.447  0.031  0.795  1.0
  F  F12  1  0.654  0.469  0.204  1.0
  F  F13  1  0.346  0.531  0.796  1.0
[/CIF]
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The crystal structure described by Nb2O2F3 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), two equivalent O(1), one F(1), one F(2), and one F(3) atom to form a mixture of edge and corner-sharing NbO3F3 octahedra. The corner-sharing octahedral tilt angles range from 35-44°. In the second Nb site, Nb(2) is bonded to one O(1), two equivalent O(2), one F(1), one F(2), and one F(3) atom to form a mixture of edge and corner-sharing NbO3F3 octahedra. The corner-sharing octahedral tilt angles range from 35-44°. There are two 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 3-coordinate geometry to one Nb(1) and two equivalent Nb(2) atoms. There are three 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. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(2) atom. is represented by the CIF card [CIF]
data_Nb2O2F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.229
_cell_length_b   5.768
_cell_length_c   7.045
_cell_angle_alpha   109.027
_cell_angle_beta   111.650
_cell_angle_gamma   90.013
_symmetry_Int_Tables_number   1
_cell_volume   184.964
_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  0.405  0.313  0.319  1.0
  Nb  Nb1  1  0.595  0.687  0.681  1.0
  Nb  Nb2  1  0.085  0.188  0.681  1.0
  Nb  Nb3  1  0.915  0.812  0.319  1.0
  O  O4  1  0.243  0.641  0.402  1.0
  O  O5  1  0.757  0.359  0.598  1.0
  O  O6  1  0.160  0.141  0.402  1.0
  O  O7  1  0.840  0.859  0.598  1.0
  F  F8  1  0.106  0.250  0.000  1.0
  F  F9  1  0.894  0.750  1.000  1.0
  F  F10  1  0.553  0.969  0.205  1.0
  F  F11  1  0.447  0.031  0.795  1.0
  F  F12  1  0.654  0.469  0.204  1.0
  F  F13  1  0.346  0.531  0.796  1.0
[/CIF]
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