The compound described by Na5Hf2F13 crystallizes in the monoclinic C2/m space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a body-centered cubic geometry to two equivalent F(1), two equivalent F(3), and four equivalent F(2) atoms. In the second Na site, Na(2) is bonded in a body-centered cubic geometry to four equivalent F(2) and four equivalent F(3) atoms. In the third Na site, Na(3) is bonded to two equivalent F(3) and four equivalent F(1) atoms to form distorted NaF6 pentagonal pyramids that share corners with four equivalent Hf(1)F7 pentagonal bipyramids,  an edgeedge with one Hf(1)F7 pentagonal bipyramid, and edges with two equivalent Na(3)F6 pentagonal pyramids. Hf(1) is bonded to one F(4), two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted HfF7 pentagonal bipyramids that share  a cornercorner with one Hf(1)F7 pentagonal bipyramid, corners with four equivalent Na(3)F6 pentagonal pyramids, and  an edgeedge with one Na(3)F6 pentagonal pyramid. There are four inequivalent F sites. In the first F site, F(1) is bonded to one Na(1), two equivalent Na(3), and one Hf(1) atom to form a mixture of corner and edge-sharing FNa3Hf tetrahedra. 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 to one Na(1), one Na(2), one Na(3), and one Hf(1) atom to form a mixture of distorted corner and edge-sharing FNa3Hf tetrahedra. In the fourth F site, F(4) is bonded in a linear geometry to two equivalent Hf(1) atoms. is represented by the CIF file [CIF]
data_Na5Hf2F13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.337
_cell_length_b   6.337
_cell_length_c   8.321
_cell_angle_alpha   83.495
_cell_angle_beta   83.495
_cell_angle_gamma   50.879
_symmetry_Int_Tables_number   1
_cell_volume   257.244
_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  0.223  0.223  0.846  1.0
  Na  Na1  1  0.777  0.777  0.154  1.0
  Na  Na2  1  0.500  0.500  0.000  1.0
  Na  Na3  1  0.665  0.665  0.572  1.0
  Na  Na4  1  0.335  0.335  0.428  1.0
  Hf  Hf5  1  0.927  0.927  0.744  1.0
  Hf  Hf6  1  0.073  0.073  0.256  1.0
  F  F7  1  0.056  0.581  0.643  1.0
  F  F8  1  0.581  0.056  0.643  1.0
  F  F9  1  0.944  0.419  0.357  1.0
  F  F10  1  0.419  0.944  0.357  1.0
  F  F11  1  0.640  0.092  0.931  1.0
  F  F12  1  0.092  0.640  0.931  1.0
  F  F13  1  0.360  0.908  0.069  1.0
  F  F14  1  0.908  0.360  0.069  1.0
  F  F15  1  0.301  0.823  0.750  1.0
  F  F16  1  0.823  0.301  0.750  1.0
  F  F17  1  0.699  0.177  0.250  1.0
  F  F18  1  0.177  0.699  0.250  1.0
  F  F19  1  0.000  0.000  0.500  1.0
[/CIF]
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The compound described by Na5Hf2F13 crystallizes in the monoclinic C2/m space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a body-centered cubic geometry to two equivalent F(1), two equivalent F(3), and four equivalent F(2) atoms. In the second Na site, Na(2) is bonded in a body-centered cubic geometry to four equivalent F(2) and four equivalent F(3) atoms. In the third Na site, Na(3) is bonded to two equivalent F(3) and four equivalent F(1) atoms to form distorted NaF6 pentagonal pyramids that share corners with four equivalent Hf(1)F7 pentagonal bipyramids,  an edgeedge with one Hf(1)F7 pentagonal bipyramid, and edges with two equivalent Na(3)F6 pentagonal pyramids. Hf(1) is bonded to one F(4), two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted HfF7 pentagonal bipyramids that share  a cornercorner with one Hf(1)F7 pentagonal bipyramid, corners with four equivalent Na(3)F6 pentagonal pyramids, and  an edgeedge with one Na(3)F6 pentagonal pyramid. There are four inequivalent F sites. In the first F site, F(1) is bonded to one Na(1), two equivalent Na(3), and one Hf(1) atom to form a mixture of corner and edge-sharing FNa3Hf tetrahedra. 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 to one Na(1), one Na(2), one Na(3), and one Hf(1) atom to form a mixture of distorted corner and edge-sharing FNa3Hf tetrahedra. In the fourth F site, F(4) is bonded in a linear geometry to two equivalent Hf(1) atoms. is represented by the CIF file [CIF]
data_Na5Hf2F13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.337
_cell_length_b   6.337
_cell_length_c   8.321
_cell_angle_alpha   83.495
_cell_angle_beta   83.495
_cell_angle_gamma   50.879
_symmetry_Int_Tables_number   1
_cell_volume   257.244
_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  0.223  0.223  0.846  1.0
  Na  Na1  1  0.777  0.777  0.154  1.0
  Na  Na2  1  0.500  0.500  0.000  1.0
  Na  Na3  1  0.665  0.665  0.572  1.0
  Na  Na4  1  0.335  0.335  0.428  1.0
  Hf  Hf5  1  0.927  0.927  0.744  1.0
  Hf  Hf6  1  0.073  0.073  0.256  1.0
  F  F7  1  0.056  0.581  0.643  1.0
  F  F8  1  0.581  0.056  0.643  1.0
  F  F9  1  0.944  0.419  0.357  1.0
  F  F10  1  0.419  0.944  0.357  1.0
  F  F11  1  0.640  0.092  0.931  1.0
  F  F12  1  0.092  0.640  0.931  1.0
  F  F13  1  0.360  0.908  0.069  1.0
  F  F14  1  0.908  0.360  0.069  1.0
  F  F15  1  0.301  0.823  0.750  1.0
  F  F16  1  0.823  0.301  0.750  1.0
  F  F17  1  0.699  0.177  0.250  1.0
  F  F18  1  0.177  0.699  0.250  1.0
  F  F19  1  0.000  0.000  0.500  1.0
[/CIF]
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