The material described by MgNb3O7F crystallizes in the orthorhombic Amm2 space group. Mg(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(3), and two equivalent F(1) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 26°. In the second Nb site, Nb(2) is bonded in a 7-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), and one F(1) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Nb(1) and two equivalent Nb(2) 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. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1) and two equivalent Nb(2) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Nb(1) and two equivalent Nb(2) atoms. F(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg(1) and two equivalent Nb(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgNb3O7F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.652
_cell_length_b   6.652
_cell_length_c   3.882
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   58.792
_symmetry_Int_Tables_number   1
_cell_volume   146.930
_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  0.365  0.635  0.500  1.0
  Nb  Nb1  1  0.983  0.017  0.000  1.0
  Nb  Nb2  1  0.297  0.282  0.000  1.0
  Nb  Nb3  1  0.718  0.703  0.000  1.0
  O  O4  1  0.032  0.662  0.000  1.0
  O  O5  1  0.338  0.968  0.000  1.0
  O  O6  1  0.053  0.947  0.500  1.0
  O  O7  1  0.319  0.353  0.500  1.0
  O  O8  1  0.647  0.681  0.500  1.0
  O  O9  1  0.954  0.339  0.000  1.0
  O  O10  1  0.661  0.046  0.000  1.0
  F  F11  1  0.477  0.523  0.000  1.0
[/CIF]
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The material described by MgNb3O7F crystallizes in the orthorhombic Amm2 space group. Mg(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(3), and two equivalent F(1) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 26°. In the second Nb site, Nb(2) is bonded in a 7-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), and one F(1) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Nb(1) and two equivalent Nb(2) 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. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1) and two equivalent Nb(2) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Nb(1) and two equivalent Nb(2) atoms. F(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg(1) and two equivalent Nb(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgNb3O7F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.652
_cell_length_b   6.652
_cell_length_c   3.882
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   58.792
_symmetry_Int_Tables_number   1
_cell_volume   146.930
_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  0.365  0.635  0.500  1.0
  Nb  Nb1  1  0.983  0.017  0.000  1.0
  Nb  Nb2  1  0.297  0.282  0.000  1.0
  Nb  Nb3  1  0.718  0.703  0.000  1.0
  O  O4  1  0.032  0.662  0.000  1.0
  O  O5  1  0.338  0.968  0.000  1.0
  O  O6  1  0.053  0.947  0.500  1.0
  O  O7  1  0.319  0.353  0.500  1.0
  O  O8  1  0.647  0.681  0.500  1.0
  O  O9  1  0.954  0.339  0.000  1.0
  O  O10  1  0.661  0.046  0.000  1.0
  F  F11  1  0.477  0.523  0.000  1.0
[/CIF]
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