The crystal structure described by Na3HfF7 crystallizes in the monoclinic Cm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to one F(1), one F(4), one F(5), two equivalent F(2), and two equivalent F(3) atoms. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one F(1), one F(4), one F(5), and two equivalent F(2) atoms. Hf(1) is bonded in a distorted pentagonal bipyramidal geometry to one F(1), one F(4), one F(5), two equivalent F(2), and two equivalent F(3) atoms. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), two equivalent Na(1), and one Hf(1) atom. In the second F site, F(2) is bonded to one Na(2), two equivalent Na(1), and one Hf(1) atom to form a mixture of corner and edge-sharing FNa3Hf tetrahedra. In the third F site, F(3) is bonded in a 3-coordinate geometry to two equivalent Na(1) and one Hf(1) atom. In the fourth F site, F(4) is bonded to one Na(2), two equivalent Na(1), and one Hf(1) atom to form a mixture of corner and edge-sharing FNa3Hf tetrahedra. In the fifth F site, F(5) is bonded to one Na(2), two equivalent Na(1), and one Hf(1) atom to form a mixture of corner and edge-sharing FNa3Hf tetrahedra. is represented by the CIF file [CIF]
data_Na3HfF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.359
_cell_length_b   5.359
_cell_length_c   6.182
_cell_angle_alpha   113.375
_cell_angle_beta   113.375
_cell_angle_gamma   90.395
_symmetry_Int_Tables_number   1
_cell_volume   146.738
_cell_formula_units_Z   1
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  0.238  0.775  0.509  1.0
  Na  Na1  1  0.486  0.486  0.955  1.0
  Na  Na2  1  0.775  0.238  0.509  1.0
  Hf  Hf3  1  0.953  0.953  0.972  1.0
  F  F4  1  0.151  0.151  0.847  1.0
  F  F5  1  0.105  0.644  0.767  1.0
  F  F6  1  0.331  0.975  0.249  1.0
  F  F7  1  0.644  0.105  0.767  1.0
  F  F8  1  0.623  0.623  0.712  1.0
  F  F9  1  0.975  0.331  0.249  1.0
  F  F10  1  0.845  0.845  0.214  1.0
[/CIF]
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The crystal structure described by Na3HfF7 crystallizes in the monoclinic Cm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to one F(1), one F(4), one F(5), two equivalent F(2), and two equivalent F(3) atoms. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one F(1), one F(4), one F(5), and two equivalent F(2) atoms. Hf(1) is bonded in a distorted pentagonal bipyramidal geometry to one F(1), one F(4), one F(5), two equivalent F(2), and two equivalent F(3) atoms. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), two equivalent Na(1), and one Hf(1) atom. In the second F site, F(2) is bonded to one Na(2), two equivalent Na(1), and one Hf(1) atom to form a mixture of corner and edge-sharing FNa3Hf tetrahedra. In the third F site, F(3) is bonded in a 3-coordinate geometry to two equivalent Na(1) and one Hf(1) atom. In the fourth F site, F(4) is bonded to one Na(2), two equivalent Na(1), and one Hf(1) atom to form a mixture of corner and edge-sharing FNa3Hf tetrahedra. In the fifth F site, F(5) is bonded to one Na(2), two equivalent Na(1), and one Hf(1) atom to form a mixture of corner and edge-sharing FNa3Hf tetrahedra. is represented by the CIF file [CIF]
data_Na3HfF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.359
_cell_length_b   5.359
_cell_length_c   6.182
_cell_angle_alpha   113.375
_cell_angle_beta   113.375
_cell_angle_gamma   90.395
_symmetry_Int_Tables_number   1
_cell_volume   146.738
_cell_formula_units_Z   1
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  0.238  0.775  0.509  1.0
  Na  Na1  1  0.486  0.486  0.955  1.0
  Na  Na2  1  0.775  0.238  0.509  1.0
  Hf  Hf3  1  0.953  0.953  0.972  1.0
  F  F4  1  0.151  0.151  0.847  1.0
  F  F5  1  0.105  0.644  0.767  1.0
  F  F6  1  0.331  0.975  0.249  1.0
  F  F7  1  0.644  0.105  0.767  1.0
  F  F8  1  0.623  0.623  0.712  1.0
  F  F9  1  0.975  0.331  0.249  1.0
  F  F10  1  0.845  0.845  0.214  1.0
[/CIF]
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