The material structure described by MgNb4(O2F)4 crystallizes in the monoclinic P2 space group. Mg(1) is bonded in a distorted trigonal planar geometry to one O(6) and two equivalent O(1) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(2), one O(5), one O(6), one F(1), and one F(2) atom to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedral tilt angles range from 17-42°. In the second Nb site, Nb(2) is bonded to one O(1), one O(3), one O(4), one O(5), one F(1), and one F(2) atom to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedral tilt angles range from 15-42°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one Nb(1), and one Nb(2) atom. In the second O site, O(2) is bonded in a linear geometry to two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Nb(2) atoms. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to two equivalent Nb(2) atoms. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Nb(1) and one Nb(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar 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 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_MgNb4(O2F)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.601
_cell_length_b   10.736
_cell_length_c   9.234
_cell_angle_alpha   30.672
_cell_angle_beta   56.271
_cell_angle_gamma   61.472
_symmetry_Int_Tables_number   1
_cell_volume   235.574
_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  0.250  0.524  0.226  1.0
  Nb  Nb1  1  0.000  0.009  0.993  1.0
  Nb  Nb2  1  0.995  0.506  0.988  1.0
  Nb  Nb3  1  0.500  0.009  0.489  1.0
  Nb  Nb4  1  0.505  0.506  0.500  1.0
  O  O5  1  0.276  0.318  0.243  1.0
  O  O6  1  0.750  0.062  0.188  1.0
  O  O7  1  0.224  0.318  0.621  1.0
  O  O8  1  0.750  0.555  0.195  1.0
  O  O9  1  0.250  0.413  0.837  1.0
  O  O10  1  0.772  0.699  0.325  1.0
  O  O11  1  0.250  0.887  0.863  1.0
  O  O12  1  0.728  0.699  0.778  1.0
  F  F13  1  0.772  0.181  0.369  1.0
  F  F14  1  0.266  0.816  0.232  1.0
  F  F15  1  0.728  0.181  0.768  1.0
  F  F16  1  0.234  0.816  0.636  1.0
[/CIF]
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The material structure described by MgNb4(O2F)4 crystallizes in the monoclinic P2 space group. Mg(1) is bonded in a distorted trigonal planar geometry to one O(6) and two equivalent O(1) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(2), one O(5), one O(6), one F(1), and one F(2) atom to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedral tilt angles range from 17-42°. In the second Nb site, Nb(2) is bonded to one O(1), one O(3), one O(4), one O(5), one F(1), and one F(2) atom to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedral tilt angles range from 15-42°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one Nb(1), and one Nb(2) atom. In the second O site, O(2) is bonded in a linear geometry to two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Nb(2) atoms. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to two equivalent Nb(2) atoms. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Nb(1) and one Nb(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar 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 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_MgNb4(O2F)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.601
_cell_length_b   10.736
_cell_length_c   9.234
_cell_angle_alpha   30.672
_cell_angle_beta   56.271
_cell_angle_gamma   61.472
_symmetry_Int_Tables_number   1
_cell_volume   235.574
_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  0.250  0.524  0.226  1.0
  Nb  Nb1  1  0.000  0.009  0.993  1.0
  Nb  Nb2  1  0.995  0.506  0.988  1.0
  Nb  Nb3  1  0.500  0.009  0.489  1.0
  Nb  Nb4  1  0.505  0.506  0.500  1.0
  O  O5  1  0.276  0.318  0.243  1.0
  O  O6  1  0.750  0.062  0.188  1.0
  O  O7  1  0.224  0.318  0.621  1.0
  O  O8  1  0.750  0.555  0.195  1.0
  O  O9  1  0.250  0.413  0.837  1.0
  O  O10  1  0.772  0.699  0.325  1.0
  O  O11  1  0.250  0.887  0.863  1.0
  O  O12  1  0.728  0.699  0.778  1.0
  F  F13  1  0.772  0.181  0.369  1.0
  F  F14  1  0.266  0.816  0.232  1.0
  F  F15  1  0.728  0.181  0.768  1.0
  F  F16  1  0.234  0.816  0.636  1.0
[/CIF]
.