The material described by NaFeF3 crystallizes in the orthorhombic Cmcm space group. Na(1) is bonded in a 8-coordinate geometry to two equivalent F(1) and six equivalent F(2) atoms. Fe(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form a mixture of corner and edge-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Na(1) and two equivalent Fe(1) atoms to form distorted FNa2Fe2 tetrahedra that share corners with four equivalent F(1)Na2Fe2 tetrahedra, corners with eight equivalent F(2)Na3Fe2 trigonal bipyramids, and edges with six equivalent F(2)Na3Fe2 trigonal bipyramids. In the second F site, F(2) is bonded to three equivalent Na(1) and two equivalent Fe(1) atoms to form distorted FNa3Fe2 trigonal bipyramids that share corners with four equivalent F(1)Na2Fe2 tetrahedra, corners with nine equivalent F(2)Na3Fe2 trigonal bipyramids, edges with three equivalent F(1)Na2Fe2 tetrahedra, and edges with six equivalent F(2)Na3Fe2 trigonal bipyramids. is represented by the CIF file [CIF]
data_NaFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.300
_cell_length_b   5.300
_cell_length_c   7.309
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   145.906
_symmetry_Int_Tables_number   1
_cell_volume   115.104
_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  0.248  0.752  0.250  1.0
  Na  Na1  1  0.752  0.248  0.750  1.0
  Fe  Fe2  1  0.000  0.000  0.500  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.914  0.086  0.250  1.0
  F  F5  1  0.086  0.914  0.750  1.0
  F  F6  1  0.368  0.632  0.558  1.0
  F  F7  1  0.632  0.368  0.442  1.0
  F  F8  1  0.368  0.632  0.942  1.0
  F  F9  1  0.632  0.368  0.058  1.0
[/CIF]
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The material described by NaFeF3 crystallizes in the orthorhombic Cmcm space group. Na(1) is bonded in a 8-coordinate geometry to two equivalent F(1) and six equivalent F(2) atoms. Fe(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form a mixture of corner and edge-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Na(1) and two equivalent Fe(1) atoms to form distorted FNa2Fe2 tetrahedra that share corners with four equivalent F(1)Na2Fe2 tetrahedra, corners with eight equivalent F(2)Na3Fe2 trigonal bipyramids, and edges with six equivalent F(2)Na3Fe2 trigonal bipyramids. In the second F site, F(2) is bonded to three equivalent Na(1) and two equivalent Fe(1) atoms to form distorted FNa3Fe2 trigonal bipyramids that share corners with four equivalent F(1)Na2Fe2 tetrahedra, corners with nine equivalent F(2)Na3Fe2 trigonal bipyramids, edges with three equivalent F(1)Na2Fe2 tetrahedra, and edges with six equivalent F(2)Na3Fe2 trigonal bipyramids. is represented by the CIF file [CIF]
data_NaFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.300
_cell_length_b   5.300
_cell_length_c   7.309
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   145.906
_symmetry_Int_Tables_number   1
_cell_volume   115.104
_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  0.248  0.752  0.250  1.0
  Na  Na1  1  0.752  0.248  0.750  1.0
  Fe  Fe2  1  0.000  0.000  0.500  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.914  0.086  0.250  1.0
  F  F5  1  0.086  0.914  0.750  1.0
  F  F6  1  0.368  0.632  0.558  1.0
  F  F7  1  0.632  0.368  0.442  1.0
  F  F8  1  0.368  0.632  0.942  1.0
  F  F9  1  0.632  0.368  0.058  1.0
[/CIF]
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