The crystal structure described by MgNbOF3 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form MgO2F4 octahedra that share corners with two equivalent Nb(1)O2F4 octahedra, corners with four equivalent Mg(1)O2F4 octahedra, and edges with four equivalent Nb(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Nb(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form NbO2F4 octahedra that share corners with two equivalent Mg(1)O2F4 octahedra, corners with four equivalent Nb(1)O2F4 octahedra, and edges with four equivalent Mg(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. O(1) is bonded in a square co-planar geometry to two equivalent 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 linear geometry to one Mg(1) and one Nb(1) atom. In the second F site, F(2) is bonded in a square co-planar geometry to two equivalent Mg(1) and two equivalent Nb(1) atoms. is represented by the CIF card [CIF]
data_MgNbOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.169
_cell_length_b   5.052
_cell_length_c   4.527
_cell_angle_alpha   63.731
_cell_angle_beta   89.996
_cell_angle_gamma   114.357
_symmetry_Int_Tables_number   1
_cell_volume   75.925
_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  0.489  0.977  0.510  1.0
  Nb  Nb1  1  0.989  0.977  0.011  1.0
  O  O2  1  0.489  0.977  0.011  1.0
  F  F3  1  0.727  0.453  0.274  1.0
  F  F4  1  0.989  0.978  0.510  1.0
  F  F5  1  0.251  0.501  0.746  1.0
[/CIF]
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The crystal structure described by MgNbOF3 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form MgO2F4 octahedra that share corners with two equivalent Nb(1)O2F4 octahedra, corners with four equivalent Mg(1)O2F4 octahedra, and edges with four equivalent Nb(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Nb(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form NbO2F4 octahedra that share corners with two equivalent Mg(1)O2F4 octahedra, corners with four equivalent Nb(1)O2F4 octahedra, and edges with four equivalent Mg(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. O(1) is bonded in a square co-planar geometry to two equivalent 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 linear geometry to one Mg(1) and one Nb(1) atom. In the second F site, F(2) is bonded in a square co-planar geometry to two equivalent Mg(1) and two equivalent Nb(1) atoms. is represented by the CIF card [CIF]
data_MgNbOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.169
_cell_length_b   5.052
_cell_length_c   4.527
_cell_angle_alpha   63.731
_cell_angle_beta   89.996
_cell_angle_gamma   114.357
_symmetry_Int_Tables_number   1
_cell_volume   75.925
_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  0.489  0.977  0.510  1.0
  Nb  Nb1  1  0.989  0.977  0.011  1.0
  O  O2  1  0.489  0.977  0.011  1.0
  F  F3  1  0.727  0.453  0.274  1.0
  F  F4  1  0.989  0.978  0.510  1.0
  F  F5  1  0.251  0.501  0.746  1.0
[/CIF]
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