The material structure described by Na2Fe2F7 crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one F(1), one F(4), one F(5), one F(6), two equivalent F(2), and two equivalent F(3) atoms. In the second Na site, Na(2) is bonded in a distorted body-centered cubic geometry to two equivalent F(1), two equivalent F(2), two equivalent F(3), and two equivalent F(5) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(1), one F(5), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 41°. In the second Fe site, Fe(2) is bonded to one F(4), one F(6), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 41-48°. There are six inequivalent F sites. In the first F site, F(1) is bonded to one Na(1), two equivalent Na(2), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing FNa3Fe tetrahedra. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), 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), one Na(2), one Fe(1), and one Fe(2) atom. In the fourth F site, F(4) is bonded in a distorted bent 120 degrees geometry to two equivalent Na(1) and two equivalent Fe(2) atoms. In the fifth F site, F(5) is bonded to one Na(1), two equivalent Na(2), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing FNa3Fe tetrahedra. In the sixth F site, F(6) is bonded in a distorted bent 120 degrees geometry to two equivalent Na(1) and two equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_Na2Fe2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.555
_cell_length_b   7.555
_cell_length_c   7.555
_cell_angle_alpha   121.565
_cell_angle_beta   118.947
_cell_angle_gamma   89.573
_symmetry_Int_Tables_number   1
_cell_volume   303.547
_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  0.111  0.248  0.863  1.0
  Na  Na1  1  0.615  0.752  0.863  1.0
  Na  Na2  1  0.612  0.251  0.863  1.0
  Na  Na3  1  0.612  0.749  0.361  1.0
  Fe  Fe4  1  0.611  0.249  0.362  1.0
  Fe  Fe5  1  0.113  0.751  0.362  1.0
  Fe  Fe6  1  0.112  0.250  0.363  1.0
  Fe  Fe7  1  0.112  0.750  0.862  1.0
  F  F8  1  0.472  0.339  0.133  1.0
  F  F9  1  0.794  0.661  0.133  1.0
  F  F10  1  0.787  0.558  0.620  1.0
  F  F11  1  0.062  0.442  0.229  1.0
  F  F12  1  0.062  0.832  0.620  1.0
  F  F13  1  0.787  0.168  0.229  1.0
  F  F14  1  0.437  0.332  0.495  1.0
  F  F15  1  0.163  0.668  0.105  1.0
  F  F16  1  0.163  0.058  0.495  1.0
  F  F17  1  0.437  0.942  0.105  1.0
  F  F18  1  0.005  0.000  0.005  1.0
  F  F19  1  0.751  0.160  0.591  1.0
  F  F20  1  0.432  0.840  0.591  1.0
  F  F21  1  0.219  0.500  0.719  1.0
[/CIF]
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The material structure described by Na2Fe2F7 crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one F(1), one F(4), one F(5), one F(6), two equivalent F(2), and two equivalent F(3) atoms. In the second Na site, Na(2) is bonded in a distorted body-centered cubic geometry to two equivalent F(1), two equivalent F(2), two equivalent F(3), and two equivalent F(5) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(1), one F(5), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 41°. In the second Fe site, Fe(2) is bonded to one F(4), one F(6), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 41-48°. There are six inequivalent F sites. In the first F site, F(1) is bonded to one Na(1), two equivalent Na(2), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing FNa3Fe tetrahedra. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), 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), one Na(2), one Fe(1), and one Fe(2) atom. In the fourth F site, F(4) is bonded in a distorted bent 120 degrees geometry to two equivalent Na(1) and two equivalent Fe(2) atoms. In the fifth F site, F(5) is bonded to one Na(1), two equivalent Na(2), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing FNa3Fe tetrahedra. In the sixth F site, F(6) is bonded in a distorted bent 120 degrees geometry to two equivalent Na(1) and two equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_Na2Fe2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.555
_cell_length_b   7.555
_cell_length_c   7.555
_cell_angle_alpha   121.565
_cell_angle_beta   118.947
_cell_angle_gamma   89.573
_symmetry_Int_Tables_number   1
_cell_volume   303.547
_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  0.111  0.248  0.863  1.0
  Na  Na1  1  0.615  0.752  0.863  1.0
  Na  Na2  1  0.612  0.251  0.863  1.0
  Na  Na3  1  0.612  0.749  0.361  1.0
  Fe  Fe4  1  0.611  0.249  0.362  1.0
  Fe  Fe5  1  0.113  0.751  0.362  1.0
  Fe  Fe6  1  0.112  0.250  0.363  1.0
  Fe  Fe7  1  0.112  0.750  0.862  1.0
  F  F8  1  0.472  0.339  0.133  1.0
  F  F9  1  0.794  0.661  0.133  1.0
  F  F10  1  0.787  0.558  0.620  1.0
  F  F11  1  0.062  0.442  0.229  1.0
  F  F12  1  0.062  0.832  0.620  1.0
  F  F13  1  0.787  0.168  0.229  1.0
  F  F14  1  0.437  0.332  0.495  1.0
  F  F15  1  0.163  0.668  0.105  1.0
  F  F16  1  0.163  0.058  0.495  1.0
  F  F17  1  0.437  0.942  0.105  1.0
  F  F18  1  0.005  0.000  0.005  1.0
  F  F19  1  0.751  0.160  0.591  1.0
  F  F20  1  0.432  0.840  0.591  1.0
  F  F21  1  0.219  0.500  0.719  1.0
[/CIF]
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