The material structure described by NaFeAsO4F crystallizes in the monoclinic C2/c space group. Na(1) is bonded in a 7-coordinate geometry to two equivalent O(2), four equivalent O(1), and one F(1) atom. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra and corners with four equivalent As(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. As(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form AsO4 tetrahedra that share corners with four equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 40-54°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Fe(1), and one As(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Na(1), one Fe(1), and one As(1) atom. F(1) is bonded in a distorted trigonal planar geometry to one Na(1) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_NaFeAsO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.592
_cell_length_b   5.592
_cell_length_c   7.481
_cell_angle_alpha   105.496
_cell_angle_beta   105.495
_cell_angle_gamma   104.632
_symmetry_Int_Tables_number   1
_cell_volume   203.593
_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
  As  As0  1  0.315  0.685  0.250  1.0
  As  As1  1  0.685  0.315  0.750  1.0
  F  F2  1  0.923  0.077  0.250  1.0
  F  F3  1  0.077  0.923  0.750  1.0
  Fe  Fe4  1  0.000  1.000  1.000  1.0
  Fe  Fe5  1  0.000  1.000  0.500  1.0
  Na  Na6  1  0.669  0.331  0.250  1.0
  Na  Na7  1  0.331  0.669  0.750  1.0
  O  O8  1  0.099  0.686  0.378  1.0
  O  O9  1  0.901  0.314  0.622  1.0
  O  O10  1  0.314  0.901  0.122  1.0
  O  O11  1  0.686  0.099  0.878  1.0
  O  O12  1  0.244  0.373  0.085  1.0
  O  O13  1  0.756  0.627  0.915  1.0
  O  O14  1  0.627  0.756  0.415  1.0
  O  O15  1  0.373  0.244  0.585  1.0
[/CIF]
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The material structure described by NaFeAsO4F crystallizes in the monoclinic C2/c space group. Na(1) is bonded in a 7-coordinate geometry to two equivalent O(2), four equivalent O(1), and one F(1) atom. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra and corners with four equivalent As(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. As(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form AsO4 tetrahedra that share corners with four equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 40-54°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Fe(1), and one As(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Na(1), one Fe(1), and one As(1) atom. F(1) is bonded in a distorted trigonal planar geometry to one Na(1) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_NaFeAsO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.592
_cell_length_b   5.592
_cell_length_c   7.481
_cell_angle_alpha   105.496
_cell_angle_beta   105.495
_cell_angle_gamma   104.632
_symmetry_Int_Tables_number   1
_cell_volume   203.593
_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
  As  As0  1  0.315  0.685  0.250  1.0
  As  As1  1  0.685  0.315  0.750  1.0
  F  F2  1  0.923  0.077  0.250  1.0
  F  F3  1  0.077  0.923  0.750  1.0
  Fe  Fe4  1  0.000  1.000  1.000  1.0
  Fe  Fe5  1  0.000  1.000  0.500  1.0
  Na  Na6  1  0.669  0.331  0.250  1.0
  Na  Na7  1  0.331  0.669  0.750  1.0
  O  O8  1  0.099  0.686  0.378  1.0
  O  O9  1  0.901  0.314  0.622  1.0
  O  O10  1  0.314  0.901  0.122  1.0
  O  O11  1  0.686  0.099  0.878  1.0
  O  O12  1  0.244  0.373  0.085  1.0
  O  O13  1  0.756  0.627  0.915  1.0
  O  O14  1  0.627  0.756  0.415  1.0
  O  O15  1  0.373  0.244  0.585  1.0
[/CIF]
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