The crystal structure described by NaMoO3F crystallizes in the monoclinic P2_1/m space group. Na(1) is bonded to one O(2), two equivalent O(1), and three equivalent F(1) atoms to form distorted edge-sharing NaO3F3 octahedra. Mo(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), three equivalent O(3), and one F(1) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Na(1) and one Mo(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Na(1) and one Mo(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to three equivalent Mo(1) atoms. F(1) is bonded to three equivalent Na(1) and one Mo(1) atom to form a mixture of corner and edge-sharing FNa3Mo tetrahedra. is represented by the CIF file [CIF]
data_NaMoO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.761
_cell_length_b   6.658
_cell_length_c   7.313
_cell_angle_alpha   70.090
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   172.160
_cell_formula_units_Z   2
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
  Na  Na0  1  0.250  0.911  0.705  1.0
  Na  Na1  1  0.750  0.089  0.295  1.0
  Mo  Mo2  1  0.250  0.603  0.286  1.0
  Mo  Mo3  1  0.750  0.397  0.714  1.0
  O  O4  1  0.250  0.362  0.240  1.0
  O  O5  1  0.750  0.638  0.760  1.0
  O  O6  1  0.250  0.791  0.055  1.0
  O  O7  1  0.750  0.209  0.945  1.0
  O  O8  1  0.250  0.411  0.628  1.0
  O  O9  1  0.750  0.589  0.372  1.0
  F  F10  1  0.250  0.864  0.400  1.0
  F  F11  1  0.750  0.136  0.600  1.0
[/CIF]
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The crystal structure described by NaMoO3F crystallizes in the monoclinic P2_1/m space group. Na(1) is bonded to one O(2), two equivalent O(1), and three equivalent F(1) atoms to form distorted edge-sharing NaO3F3 octahedra. Mo(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), three equivalent O(3), and one F(1) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Na(1) and one Mo(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Na(1) and one Mo(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to three equivalent Mo(1) atoms. F(1) is bonded to three equivalent Na(1) and one Mo(1) atom to form a mixture of corner and edge-sharing FNa3Mo tetrahedra. is represented by the CIF file [CIF]
data_NaMoO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.761
_cell_length_b   6.658
_cell_length_c   7.313
_cell_angle_alpha   70.090
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   172.160
_cell_formula_units_Z   2
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
  Na  Na0  1  0.250  0.911  0.705  1.0
  Na  Na1  1  0.750  0.089  0.295  1.0
  Mo  Mo2  1  0.250  0.603  0.286  1.0
  Mo  Mo3  1  0.750  0.397  0.714  1.0
  O  O4  1  0.250  0.362  0.240  1.0
  O  O5  1  0.750  0.638  0.760  1.0
  O  O6  1  0.250  0.791  0.055  1.0
  O  O7  1  0.750  0.209  0.945  1.0
  O  O8  1  0.250  0.411  0.628  1.0
  O  O9  1  0.750  0.589  0.372  1.0
  F  F10  1  0.250  0.864  0.400  1.0
  F  F11  1  0.750  0.136  0.600  1.0
[/CIF]
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