The compound described by MgNb2(O2F)2 crystallizes in the monoclinic C2 space group. Mg(1) is bonded in a 5-coordinate geometry to two equivalent O(1), two equivalent O(2), and one F(1) atom. Nb(1) is bonded to two equivalent O(1), two equivalent O(2), one F(1), and one F(2) atom to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedral tilt angles range from 33-49°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mg(1) and two equivalent Nb(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Mg(1) and two equivalent Nb(1) atoms. In the second F site, F(2) is bonded in a bent 120 degrees geometry to two equivalent Nb(1) atoms. is represented by the CIF card [CIF]
data_MgNb2(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.555
_cell_length_b   5.741
_cell_length_c   5.555
_cell_angle_alpha   59.410
_cell_angle_beta   55.980
_cell_angle_gamma   59.410
_symmetry_Int_Tables_number   1
_cell_volume   119.996
_cell_formula_units_Z   1
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
  Mg  Mg0  1  0.668  0.750  0.832  1.0
  Nb  Nb1  1  0.979  0.011  0.001  1.0
  Nb  Nb2  1  0.499  0.489  0.521  1.0
  O  O3  1  0.359  0.150  0.784  1.0
  O  O4  1  0.716  0.350  0.141  1.0
  O  O5  1  0.349  0.703  0.780  1.0
  O  O6  1  0.720  0.797  0.151  1.0
  F  F7  1  0.057  0.750  0.443  1.0
  F  F8  1  0.903  0.250  0.597  1.0
[/CIF]
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The compound described by MgNb2(O2F)2 crystallizes in the monoclinic C2 space group. Mg(1) is bonded in a 5-coordinate geometry to two equivalent O(1), two equivalent O(2), and one F(1) atom. Nb(1) is bonded to two equivalent O(1), two equivalent O(2), one F(1), and one F(2) atom to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedral tilt angles range from 33-49°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mg(1) and two equivalent Nb(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Mg(1) and two equivalent Nb(1) atoms. In the second F site, F(2) is bonded in a bent 120 degrees geometry to two equivalent Nb(1) atoms. is represented by the CIF card [CIF]
data_MgNb2(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.555
_cell_length_b   5.741
_cell_length_c   5.555
_cell_angle_alpha   59.410
_cell_angle_beta   55.980
_cell_angle_gamma   59.410
_symmetry_Int_Tables_number   1
_cell_volume   119.996
_cell_formula_units_Z   1
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
  Mg  Mg0  1  0.668  0.750  0.832  1.0
  Nb  Nb1  1  0.979  0.011  0.001  1.0
  Nb  Nb2  1  0.499  0.489  0.521  1.0
  O  O3  1  0.359  0.150  0.784  1.0
  O  O4  1  0.716  0.350  0.141  1.0
  O  O5  1  0.349  0.703  0.780  1.0
  O  O6  1  0.720  0.797  0.151  1.0
  F  F7  1  0.057  0.750  0.443  1.0
  F  F8  1  0.903  0.250  0.597  1.0
[/CIF]
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