The compound described by NaFeF4 crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded in a 7-coordinate geometry to one F(3), one F(4), two equivalent F(1), and three equivalent F(2) atoms. Fe(1) is bonded to one F(1), one F(2), two equivalent F(3), and two equivalent F(4) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 37-38°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to three equivalent Na(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to one Na(1) and two equivalent Fe(1) atoms. In the fourth F site, F(4) is bonded in a distorted bent 150 degrees geometry to one Na(1) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.287
_cell_length_b   7.475
_cell_length_c   7.738
_cell_angle_alpha   79.384
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   300.578
_cell_formula_units_Z   4
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  0.220  0.885  0.357  1.0
  Na  Na1  1  0.720  0.615  0.643  1.0
  Na  Na2  1  0.780  0.115  0.643  1.0
  Na  Na3  1  0.280  0.385  0.357  1.0
  Fe  Fe4  1  0.740  0.697  0.173  1.0
  Fe  Fe5  1  0.240  0.803  0.827  1.0
  Fe  Fe6  1  0.260  0.303  0.827  1.0
  Fe  Fe7  1  0.760  0.197  0.173  1.0
  F  F8  1  0.477  0.120  0.311  1.0
  F  F9  1  0.977  0.380  0.689  1.0
  F  F10  1  0.523  0.880  0.689  1.0
  F  F11  1  0.023  0.620  0.311  1.0
  F  F12  1  0.958  0.186  0.378  1.0
  F  F13  1  0.458  0.314  0.622  1.0
  F  F14  1  0.042  0.814  0.622  1.0
  F  F15  1  0.542  0.686  0.378  1.0
  F  F16  1  0.869  0.947  0.168  1.0
  F  F17  1  0.369  0.553  0.832  1.0
  F  F18  1  0.131  0.053  0.832  1.0
  F  F19  1  0.631  0.447  0.168  1.0
  F  F20  1  0.429  0.800  0.046  1.0
  F  F21  1  0.929  0.700  0.954  1.0
  F  F22  1  0.571  0.200  0.954  1.0
  F  F23  1  0.071  0.300  0.046  1.0
[/CIF]
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The compound described by NaFeF4 crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded in a 7-coordinate geometry to one F(3), one F(4), two equivalent F(1), and three equivalent F(2) atoms. Fe(1) is bonded to one F(1), one F(2), two equivalent F(3), and two equivalent F(4) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 37-38°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to three equivalent Na(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to one Na(1) and two equivalent Fe(1) atoms. In the fourth F site, F(4) is bonded in a distorted bent 150 degrees geometry to one Na(1) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.287
_cell_length_b   7.475
_cell_length_c   7.738
_cell_angle_alpha   79.384
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   300.578
_cell_formula_units_Z   4
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  0.220  0.885  0.357  1.0
  Na  Na1  1  0.720  0.615  0.643  1.0
  Na  Na2  1  0.780  0.115  0.643  1.0
  Na  Na3  1  0.280  0.385  0.357  1.0
  Fe  Fe4  1  0.740  0.697  0.173  1.0
  Fe  Fe5  1  0.240  0.803  0.827  1.0
  Fe  Fe6  1  0.260  0.303  0.827  1.0
  Fe  Fe7  1  0.760  0.197  0.173  1.0
  F  F8  1  0.477  0.120  0.311  1.0
  F  F9  1  0.977  0.380  0.689  1.0
  F  F10  1  0.523  0.880  0.689  1.0
  F  F11  1  0.023  0.620  0.311  1.0
  F  F12  1  0.958  0.186  0.378  1.0
  F  F13  1  0.458  0.314  0.622  1.0
  F  F14  1  0.042  0.814  0.622  1.0
  F  F15  1  0.542  0.686  0.378  1.0
  F  F16  1  0.869  0.947  0.168  1.0
  F  F17  1  0.369  0.553  0.832  1.0
  F  F18  1  0.131  0.053  0.832  1.0
  F  F19  1  0.631  0.447  0.168  1.0
  F  F20  1  0.429  0.800  0.046  1.0
  F  F21  1  0.929  0.700  0.954  1.0
  F  F22  1  0.571  0.200  0.954  1.0
  F  F23  1  0.071  0.300  0.046  1.0
[/CIF]
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