The material described by NaFeF3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma 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 corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 36-42°. 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 corner-sharing FNa2Fe2 trigonal pyramids. In the second F site, F(2) is bonded in a 5-coordinate geometry to three equivalent Na(1) and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_NaFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.400
_cell_length_b   5.675
_cell_length_c   7.757
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   237.732
_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  0.979  0.070  0.250  1.0
  Na  Na1  1  0.521  0.570  0.250  1.0
  Na  Na2  1  0.021  0.930  0.750  1.0
  Na  Na3  1  0.479  0.430  0.750  1.0
  Fe  Fe4  1  0.000  0.500  0.000  1.0
  Fe  Fe5  1  0.500  0.000  0.500  1.0
  Fe  Fe6  1  0.000  0.500  0.500  1.0
  Fe  Fe7  1  0.500  0.000  0.000  1.0
  F  F8  1  0.126  0.452  0.250  1.0
  F  F9  1  0.374  0.952  0.250  1.0
  F  F10  1  0.874  0.548  0.750  1.0
  F  F11  1  0.626  0.048  0.750  1.0
  F  F12  1  0.697  0.311  0.059  1.0
  F  F13  1  0.803  0.811  0.441  1.0
  F  F14  1  0.303  0.689  0.559  1.0
  F  F15  1  0.197  0.189  0.941  1.0
  F  F16  1  0.303  0.689  0.941  1.0
  F  F17  1  0.197  0.189  0.559  1.0
  F  F18  1  0.697  0.311  0.441  1.0
  F  F19  1  0.803  0.811  0.059  1.0
[/CIF]
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The material described by NaFeF3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma 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 corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 36-42°. 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 corner-sharing FNa2Fe2 trigonal pyramids. In the second F site, F(2) is bonded in a 5-coordinate geometry to three equivalent Na(1) and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_NaFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.400
_cell_length_b   5.675
_cell_length_c   7.757
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   237.732
_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  0.979  0.070  0.250  1.0
  Na  Na1  1  0.521  0.570  0.250  1.0
  Na  Na2  1  0.021  0.930  0.750  1.0
  Na  Na3  1  0.479  0.430  0.750  1.0
  Fe  Fe4  1  0.000  0.500  0.000  1.0
  Fe  Fe5  1  0.500  0.000  0.500  1.0
  Fe  Fe6  1  0.000  0.500  0.500  1.0
  Fe  Fe7  1  0.500  0.000  0.000  1.0
  F  F8  1  0.126  0.452  0.250  1.0
  F  F9  1  0.374  0.952  0.250  1.0
  F  F10  1  0.874  0.548  0.750  1.0
  F  F11  1  0.626  0.048  0.750  1.0
  F  F12  1  0.697  0.311  0.059  1.0
  F  F13  1  0.803  0.811  0.441  1.0
  F  F14  1  0.303  0.689  0.559  1.0
  F  F15  1  0.197  0.189  0.941  1.0
  F  F16  1  0.303  0.689  0.941  1.0
  F  F17  1  0.197  0.189  0.559  1.0
  F  F18  1  0.697  0.311  0.441  1.0
  F  F19  1  0.803  0.811  0.059  1.0
[/CIF]
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