The compound described by MgNbOF3 is trigonal omega-derived structured and crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded to one O(1), one F(2), two equivalent F(1), and two equivalent F(3) atoms to form MgOF5 octahedra that share corners with four equivalent Mg(1)OF5 octahedra and edges with four equivalent Nb(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 7-19°. Nb(1) is bonded to two equivalent O(1), one F(1), one F(3), and two equivalent F(2) atoms to form NbO2F4 octahedra that share corners with four equivalent Nb(1)O2F4 octahedra and edges with four equivalent Mg(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 16-25°. O(1) is bonded in a T-shaped geometry to one Mg(1) and two equivalent Nb(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped geometry to two equivalent Mg(1) and one Nb(1) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Mg(1) and two equivalent Nb(1) atoms. In the third F site, F(3) is bonded in a T-shaped geometry to two equivalent Mg(1) and one Nb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgNbOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.015
_cell_length_b   5.726
_cell_length_c   4.252
_cell_angle_alpha   68.196
_cell_angle_beta   89.983
_cell_angle_gamma   110.504
_symmetry_Int_Tables_number   1
_cell_volume   84.067
_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  0.252  0.504  0.247  1.0
  Nb  Nb1  1  0.993  0.986  0.007  1.0
  O  O2  1  0.465  0.930  0.035  1.0
  F  F3  1  0.765  0.529  0.235  1.0
  F  F4  1  0.041  0.082  0.459  1.0
  F  F5  1  0.216  0.432  0.784  1.0
[/CIF]
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The compound described by MgNbOF3 is trigonal omega-derived structured and crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded to one O(1), one F(2), two equivalent F(1), and two equivalent F(3) atoms to form MgOF5 octahedra that share corners with four equivalent Mg(1)OF5 octahedra and edges with four equivalent Nb(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 7-19°. Nb(1) is bonded to two equivalent O(1), one F(1), one F(3), and two equivalent F(2) atoms to form NbO2F4 octahedra that share corners with four equivalent Nb(1)O2F4 octahedra and edges with four equivalent Mg(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 16-25°. O(1) is bonded in a T-shaped geometry to one Mg(1) and two equivalent Nb(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped geometry to two equivalent Mg(1) and one Nb(1) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Mg(1) and two equivalent Nb(1) atoms. In the third F site, F(3) is bonded in a T-shaped geometry to two equivalent Mg(1) and one Nb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgNbOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.015
_cell_length_b   5.726
_cell_length_c   4.252
_cell_angle_alpha   68.196
_cell_angle_beta   89.983
_cell_angle_gamma   110.504
_symmetry_Int_Tables_number   1
_cell_volume   84.067
_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  0.252  0.504  0.247  1.0
  Nb  Nb1  1  0.993  0.986  0.007  1.0
  O  O2  1  0.465  0.930  0.035  1.0
  F  F3  1  0.765  0.529  0.235  1.0
  F  F4  1  0.041  0.082  0.459  1.0
  F  F5  1  0.216  0.432  0.784  1.0
[/CIF]
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