The material structure described by Na5Fe3F14 crystallizes in the tetragonal P4_2/mnm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a body-centered cubic geometry to eight equivalent F(3) atoms. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one F(1) and four equivalent F(3) atoms. There are two inequivalent Fe sites. In the first Fe site, 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 are 1°. In the second Fe site, Fe(2) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to two equivalent Na(2) and one Fe(1) atom. In the second F site, F(2) is bonded in a linear geometry to one Fe(1) and one Fe(2) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Na(2), and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na5Fe3F14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.740
_cell_length_b   7.740
_cell_length_c   10.240
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   613.482
_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  0.500  0.500  0.000  1.0
  Na  Na1  1  0.000  0.000  0.500  1.0
  Na  Na2  1  0.266  0.734  0.740  1.0
  Na  Na3  1  0.734  0.266  0.740  1.0
  Na  Na4  1  0.734  0.266  0.260  1.0
  Na  Na5  1  0.234  0.234  0.240  1.0
  Na  Na6  1  0.766  0.766  0.240  1.0
  Na  Na7  1  0.234  0.234  0.760  1.0
  Na  Na8  1  0.766  0.766  0.760  1.0
  Na  Na9  1  0.266  0.734  0.260  1.0
  Fe  Fe10  1  0.500  0.500  0.500  1.0
  Fe  Fe11  1  0.000  0.000  0.000  1.0
  Fe  Fe12  1  0.500  0.000  0.500  1.0
  Fe  Fe13  1  0.500  0.000  0.000  1.0
  Fe  Fe14  1  0.000  0.500  0.000  1.0
  Fe  Fe15  1  0.000  0.500  0.500  1.0
  F  F16  1  0.000  0.000  0.812  1.0
  F  F17  1  0.500  0.500  0.312  1.0
  F  F18  1  0.500  0.500  0.688  1.0
  F  F19  1  0.000  0.000  0.188  1.0
  F  F20  1  0.497  0.749  0.500  1.0
  F  F21  1  0.503  0.251  0.500  1.0
  F  F22  1  0.749  0.497  0.500  1.0
  F  F23  1  0.249  0.003  0.000  1.0
  F  F24  1  0.751  0.997  0.000  1.0
  F  F25  1  0.003  0.249  0.000  1.0
  F  F26  1  0.997  0.751  0.000  1.0
  F  F27  1  0.251  0.503  0.500  1.0
  F  F28  1  0.003  0.685  0.629  1.0
  F  F29  1  0.997  0.315  0.629  1.0
  F  F30  1  0.685  0.003  0.371  1.0
  F  F31  1  0.185  0.497  0.129  1.0
  F  F32  1  0.997  0.315  0.371  1.0
  F  F33  1  0.185  0.497  0.871  1.0
  F  F34  1  0.815  0.503  0.871  1.0
  F  F35  1  0.497  0.185  0.129  1.0
  F  F36  1  0.503  0.815  0.129  1.0
  F  F37  1  0.003  0.685  0.371  1.0
  F  F38  1  0.315  0.997  0.629  1.0
  F  F39  1  0.685  0.003  0.629  1.0
  F  F40  1  0.315  0.997  0.371  1.0
  F  F41  1  0.503  0.815  0.871  1.0
  F  F42  1  0.497  0.185  0.871  1.0
  F  F43  1  0.815  0.503  0.129  1.0
[/CIF]
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The material structure described by Na5Fe3F14 crystallizes in the tetragonal P4_2/mnm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a body-centered cubic geometry to eight equivalent F(3) atoms. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one F(1) and four equivalent F(3) atoms. There are two inequivalent Fe sites. In the first Fe site, 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 are 1°. In the second Fe site, Fe(2) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to two equivalent Na(2) and one Fe(1) atom. In the second F site, F(2) is bonded in a linear geometry to one Fe(1) and one Fe(2) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Na(2), and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na5Fe3F14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.740
_cell_length_b   7.740
_cell_length_c   10.240
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   613.482
_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  0.500  0.500  0.000  1.0
  Na  Na1  1  0.000  0.000  0.500  1.0
  Na  Na2  1  0.266  0.734  0.740  1.0
  Na  Na3  1  0.734  0.266  0.740  1.0
  Na  Na4  1  0.734  0.266  0.260  1.0
  Na  Na5  1  0.234  0.234  0.240  1.0
  Na  Na6  1  0.766  0.766  0.240  1.0
  Na  Na7  1  0.234  0.234  0.760  1.0
  Na  Na8  1  0.766  0.766  0.760  1.0
  Na  Na9  1  0.266  0.734  0.260  1.0
  Fe  Fe10  1  0.500  0.500  0.500  1.0
  Fe  Fe11  1  0.000  0.000  0.000  1.0
  Fe  Fe12  1  0.500  0.000  0.500  1.0
  Fe  Fe13  1  0.500  0.000  0.000  1.0
  Fe  Fe14  1  0.000  0.500  0.000  1.0
  Fe  Fe15  1  0.000  0.500  0.500  1.0
  F  F16  1  0.000  0.000  0.812  1.0
  F  F17  1  0.500  0.500  0.312  1.0
  F  F18  1  0.500  0.500  0.688  1.0
  F  F19  1  0.000  0.000  0.188  1.0
  F  F20  1  0.497  0.749  0.500  1.0
  F  F21  1  0.503  0.251  0.500  1.0
  F  F22  1  0.749  0.497  0.500  1.0
  F  F23  1  0.249  0.003  0.000  1.0
  F  F24  1  0.751  0.997  0.000  1.0
  F  F25  1  0.003  0.249  0.000  1.0
  F  F26  1  0.997  0.751  0.000  1.0
  F  F27  1  0.251  0.503  0.500  1.0
  F  F28  1  0.003  0.685  0.629  1.0
  F  F29  1  0.997  0.315  0.629  1.0
  F  F30  1  0.685  0.003  0.371  1.0
  F  F31  1  0.185  0.497  0.129  1.0
  F  F32  1  0.997  0.315  0.371  1.0
  F  F33  1  0.185  0.497  0.871  1.0
  F  F34  1  0.815  0.503  0.871  1.0
  F  F35  1  0.497  0.185  0.129  1.0
  F  F36  1  0.503  0.815  0.129  1.0
  F  F37  1  0.003  0.685  0.371  1.0
  F  F38  1  0.315  0.997  0.629  1.0
  F  F39  1  0.685  0.003  0.629  1.0
  F  F40  1  0.315  0.997  0.371  1.0
  F  F41  1  0.503  0.815  0.871  1.0
  F  F42  1  0.497  0.185  0.871  1.0
  F  F43  1  0.815  0.503  0.129  1.0
[/CIF]
.