The material described by Na5Fe3F14 crystallizes in the tetragonal P4_22_12 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one F(4), two equivalent F(1), and two equivalent F(2) atoms. In the second Na site, Na(2) is bonded in a body-centered cubic geometry to four equivalent F(1) and four equivalent F(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Fe site, Fe(2) is bonded to two equivalent F(4) and four equivalent F(3) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are four inequivalent F sites. In the first F site, F(3) is bonded in a linear geometry to one Fe(1) and one Fe(2) atom. In the second F site, F(4) is bonded in a 3-coordinate geometry to two equivalent Na(1) and one Fe(2) atom. In the third F site, F(1) is bonded to one Na(2), two equivalent Na(1), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing FNa3Fe tetrahedra. In the fourth F site, F(2) is bonded to one Na(2), two equivalent Na(1), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing FNa3Fe trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na5Fe3F14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.724
_cell_length_b   7.724
_cell_length_c   10.288
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   613.758
_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  0.773  0.763  0.760  1.0
  Na  Na1  1  0.227  0.237  0.760  1.0
  Na  Na2  1  0.273  0.737  0.740  1.0
  Na  Na3  1  0.727  0.263  0.740  1.0
  Na  Na4  1  0.763  0.773  0.240  1.0
  Na  Na5  1  0.237  0.227  0.240  1.0
  Na  Na6  1  0.737  0.273  0.260  1.0
  Na  Na7  1  0.263  0.727  0.260  1.0
  Na  Na8  1  0.500  0.500  0.000  1.0
  Na  Na9  1  0.000  0.000  0.500  1.0
  Fe  Fe10  1  0.000  0.500  0.997  1.0
  Fe  Fe11  1  0.500  0.000  0.503  1.0
  Fe  Fe12  1  0.500  0.000  0.003  1.0
  Fe  Fe13  1  0.000  0.500  0.497  1.0
  Fe  Fe14  1  0.500  0.500  0.500  1.0
  Fe  Fe15  1  0.000  0.000  0.000  1.0
  F  F16  1  0.191  0.502  0.871  1.0
  F  F17  1  0.809  0.498  0.871  1.0
  F  F18  1  0.691  0.998  0.629  1.0
  F  F19  1  0.309  0.002  0.629  1.0
  F  F20  1  0.502  0.191  0.129  1.0
  F  F21  1  0.498  0.809  0.129  1.0
  F  F22  1  0.998  0.691  0.371  1.0
  F  F23  1  0.002  0.309  0.371  1.0
  F  F24  1  0.505  0.816  0.872  1.0
  F  F25  1  0.495  0.184  0.872  1.0
  F  F26  1  0.005  0.684  0.628  1.0
  F  F27  1  0.995  0.316  0.628  1.0
  F  F28  1  0.816  0.505  0.128  1.0
  F  F29  1  0.184  0.495  0.128  1.0
  F  F30  1  0.684  0.005  0.372  1.0
  F  F31  1  0.316  0.995  0.372  1.0
  F  F32  1  0.997  0.751  0.990  1.0
  F  F33  1  0.003  0.249  0.990  1.0
  F  F34  1  0.497  0.749  0.510  1.0
  F  F35  1  0.503  0.251  0.510  1.0
  F  F36  1  0.751  0.997  0.010  1.0
  F  F37  1  0.249  0.003  0.010  1.0
  F  F38  1  0.749  0.497  0.490  1.0
  F  F39  1  0.251  0.503  0.490  1.0
  F  F40  1  0.500  0.500  0.687  1.0
  F  F41  1  0.000  0.000  0.813  1.0
  F  F42  1  0.500  0.500  0.313  1.0
  F  F43  1  0.000  0.000  0.187  1.0
[/CIF]
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The material described by Na5Fe3F14 crystallizes in the tetragonal P4_22_12 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one F(4), two equivalent F(1), and two equivalent F(2) atoms. In the second Na site, Na(2) is bonded in a body-centered cubic geometry to four equivalent F(1) and four equivalent F(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Fe site, Fe(2) is bonded to two equivalent F(4) and four equivalent F(3) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are four inequivalent F sites. In the first F site, F(3) is bonded in a linear geometry to one Fe(1) and one Fe(2) atom. In the second F site, F(4) is bonded in a 3-coordinate geometry to two equivalent Na(1) and one Fe(2) atom. In the third F site, F(1) is bonded to one Na(2), two equivalent Na(1), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing FNa3Fe tetrahedra. In the fourth F site, F(2) is bonded to one Na(2), two equivalent Na(1), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing FNa3Fe trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na5Fe3F14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.724
_cell_length_b   7.724
_cell_length_c   10.288
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   613.758
_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  0.773  0.763  0.760  1.0
  Na  Na1  1  0.227  0.237  0.760  1.0
  Na  Na2  1  0.273  0.737  0.740  1.0
  Na  Na3  1  0.727  0.263  0.740  1.0
  Na  Na4  1  0.763  0.773  0.240  1.0
  Na  Na5  1  0.237  0.227  0.240  1.0
  Na  Na6  1  0.737  0.273  0.260  1.0
  Na  Na7  1  0.263  0.727  0.260  1.0
  Na  Na8  1  0.500  0.500  0.000  1.0
  Na  Na9  1  0.000  0.000  0.500  1.0
  Fe  Fe10  1  0.000  0.500  0.997  1.0
  Fe  Fe11  1  0.500  0.000  0.503  1.0
  Fe  Fe12  1  0.500  0.000  0.003  1.0
  Fe  Fe13  1  0.000  0.500  0.497  1.0
  Fe  Fe14  1  0.500  0.500  0.500  1.0
  Fe  Fe15  1  0.000  0.000  0.000  1.0
  F  F16  1  0.191  0.502  0.871  1.0
  F  F17  1  0.809  0.498  0.871  1.0
  F  F18  1  0.691  0.998  0.629  1.0
  F  F19  1  0.309  0.002  0.629  1.0
  F  F20  1  0.502  0.191  0.129  1.0
  F  F21  1  0.498  0.809  0.129  1.0
  F  F22  1  0.998  0.691  0.371  1.0
  F  F23  1  0.002  0.309  0.371  1.0
  F  F24  1  0.505  0.816  0.872  1.0
  F  F25  1  0.495  0.184  0.872  1.0
  F  F26  1  0.005  0.684  0.628  1.0
  F  F27  1  0.995  0.316  0.628  1.0
  F  F28  1  0.816  0.505  0.128  1.0
  F  F29  1  0.184  0.495  0.128  1.0
  F  F30  1  0.684  0.005  0.372  1.0
  F  F31  1  0.316  0.995  0.372  1.0
  F  F32  1  0.997  0.751  0.990  1.0
  F  F33  1  0.003  0.249  0.990  1.0
  F  F34  1  0.497  0.749  0.510  1.0
  F  F35  1  0.503  0.251  0.510  1.0
  F  F36  1  0.751  0.997  0.010  1.0
  F  F37  1  0.249  0.003  0.010  1.0
  F  F38  1  0.749  0.497  0.490  1.0
  F  F39  1  0.251  0.503  0.490  1.0
  F  F40  1  0.500  0.500  0.687  1.0
  F  F41  1  0.000  0.000  0.813  1.0
  F  F42  1  0.500  0.500  0.313  1.0
  F  F43  1  0.000  0.000  0.187  1.0
[/CIF]
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