The material structure described by NaNbO2F2 crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded in a 6-coordinate geometry to one O(2), two equivalent F(2), and three equivalent F(1) atoms. Nb(1) is bonded to two equivalent O(1), two equivalent O(2), one F(1), and one F(2) atom to form distorted corner-sharing NbO4F2 octahedra. The corner-sharing octahedral tilt angles range from 31-32°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1) and two equivalent Nb(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to three equivalent Na(1) and one Nb(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to two equivalent Na(1) and one Nb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaNb(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.497
_cell_length_b   7.753
_cell_length_c   8.203
_cell_angle_alpha   77.696
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   341.574
_cell_formula_units_Z   4
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
  Na  Na0  1  0.777  0.119  0.633  1.0
  Na  Na1  1  0.223  0.881  0.367  1.0
  Na  Na2  1  0.723  0.619  0.633  1.0
  Na  Na3  1  0.277  0.381  0.367  1.0
  Nb  Nb4  1  0.734  0.680  0.155  1.0
  Nb  Nb5  1  0.234  0.820  0.845  1.0
  Nb  Nb6  1  0.266  0.320  0.845  1.0
  Nb  Nb7  1  0.766  0.180  0.155  1.0
  O  O8  1  0.444  0.790  0.036  1.0
  O  O9  1  0.944  0.710  0.964  1.0
  O  O10  1  0.846  0.946  0.178  1.0
  O  O11  1  0.654  0.446  0.178  1.0
  O  O12  1  0.556  0.210  0.964  1.0
  O  O13  1  0.056  0.290  0.036  1.0
  O  O14  1  0.154  0.054  0.822  1.0
  O  O15  1  0.346  0.554  0.822  1.0
  F  F16  1  0.452  0.312  0.626  1.0
  F  F17  1  0.521  0.878  0.683  1.0
  F  F18  1  0.952  0.188  0.374  1.0
  F  F19  1  0.479  0.122  0.317  1.0
  F  F20  1  0.021  0.622  0.317  1.0
  F  F21  1  0.979  0.378  0.683  1.0
  F  F22  1  0.548  0.688  0.374  1.0
  F  F23  1  0.048  0.812  0.626  1.0
[/CIF]
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The material structure described by NaNbO2F2 crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded in a 6-coordinate geometry to one O(2), two equivalent F(2), and three equivalent F(1) atoms. Nb(1) is bonded to two equivalent O(1), two equivalent O(2), one F(1), and one F(2) atom to form distorted corner-sharing NbO4F2 octahedra. The corner-sharing octahedral tilt angles range from 31-32°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1) and two equivalent Nb(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to three equivalent Na(1) and one Nb(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to two equivalent Na(1) and one Nb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaNb(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.497
_cell_length_b   7.753
_cell_length_c   8.203
_cell_angle_alpha   77.696
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   341.574
_cell_formula_units_Z   4
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
  Na  Na0  1  0.777  0.119  0.633  1.0
  Na  Na1  1  0.223  0.881  0.367  1.0
  Na  Na2  1  0.723  0.619  0.633  1.0
  Na  Na3  1  0.277  0.381  0.367  1.0
  Nb  Nb4  1  0.734  0.680  0.155  1.0
  Nb  Nb5  1  0.234  0.820  0.845  1.0
  Nb  Nb6  1  0.266  0.320  0.845  1.0
  Nb  Nb7  1  0.766  0.180  0.155  1.0
  O  O8  1  0.444  0.790  0.036  1.0
  O  O9  1  0.944  0.710  0.964  1.0
  O  O10  1  0.846  0.946  0.178  1.0
  O  O11  1  0.654  0.446  0.178  1.0
  O  O12  1  0.556  0.210  0.964  1.0
  O  O13  1  0.056  0.290  0.036  1.0
  O  O14  1  0.154  0.054  0.822  1.0
  O  O15  1  0.346  0.554  0.822  1.0
  F  F16  1  0.452  0.312  0.626  1.0
  F  F17  1  0.521  0.878  0.683  1.0
  F  F18  1  0.952  0.188  0.374  1.0
  F  F19  1  0.479  0.122  0.317  1.0
  F  F20  1  0.021  0.622  0.317  1.0
  F  F21  1  0.979  0.378  0.683  1.0
  F  F22  1  0.548  0.688  0.374  1.0
  F  F23  1  0.048  0.812  0.626  1.0
[/CIF]
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