The crystal structure described by Na2ZrF6 is Baddeleyite-derived structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and two equivalent F(6) atoms to form distorted NaF7 pentagonal bipyramids that share corners with four equivalent Zr(1)F7 pentagonal bipyramids,  an edgeedge with one Na(1)F7 pentagonal bipyramid, and edges with two equivalent Zr(1)F7 pentagonal bipyramids. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one F(3), two equivalent F(2), two equivalent F(4), and two equivalent F(5) atoms. Zr(1) is bonded to one F(2), one F(3), one F(4), one F(5), one F(6), and two equivalent F(1) atoms to form distorted ZrF7 pentagonal bipyramids that share corners with four equivalent Na(1)F7 pentagonal bipyramids,  an edgeedge with one Zr(1)F7 pentagonal bipyramid, and edges with two equivalent Na(1)F7 pentagonal bipyramids. There are six inequivalent F sites. In the first F site, F(6) is bonded in a distorted T-shaped geometry to two equivalent Na(1) and one Zr(1) atom. In the second F site, F(1) is bonded in a distorted trigonal planar geometry to one Na(1) and two equivalent Zr(1) atoms. In the third F site, F(2) is bonded to one Na(1), two equivalent Na(2), and one Zr(1) atom to form a mixture of distorted edge and corner-sharing FNa3Zr trigonal pyramids. In the fourth F site, F(3) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one Zr(1) atom. In the fifth F site, F(4) is bonded to one Na(1), two equivalent Na(2), and one Zr(1) atom to form a mixture of edge and corner-sharing FNa3Zr tetrahedra. In the sixth F site, F(5) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Na(2), and one Zr(1) atom. is represented by the CIF card [CIF]
data_Na2ZrF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.349
_cell_length_b   5.510
_cell_length_c   15.950
_cell_angle_alpha   84.789
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   468.184
_cell_formula_units_Z   4
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  0.495  0.329  0.593  1.0
  Na  Na1  1  0.995  0.671  0.907  1.0
  Na  Na2  1  0.505  0.671  0.407  1.0
  Na  Na3  1  0.005  0.329  0.093  1.0
  Na  Na4  1  0.465  0.243  0.253  1.0
  Na  Na5  1  0.965  0.757  0.247  1.0
  Na  Na6  1  0.535  0.757  0.747  1.0
  Na  Na7  1  0.035  0.243  0.753  1.0
  Zr  Zr8  1  0.549  0.177  0.901  1.0
  Zr  Zr9  1  0.049  0.823  0.599  1.0
  Zr  Zr10  1  0.451  0.823  0.099  1.0
  Zr  Zr11  1  0.951  0.177  0.401  1.0
  F  F12  1  0.824  0.867  0.487  1.0
  F  F13  1  0.324  0.133  0.013  1.0
  F  F14  1  0.176  0.133  0.513  1.0
  F  F15  1  0.676  0.867  0.987  1.0
  F  F16  1  0.778  0.437  0.318  1.0
  F  F17  1  0.278  0.563  0.182  1.0
  F  F18  1  0.222  0.563  0.682  1.0
  F  F19  1  0.722  0.437  0.818  1.0
  F  F20  1  0.736  0.603  0.138  1.0
  F  F21  1  0.236  0.397  0.362  1.0
  F  F22  1  0.264  0.397  0.862  1.0
  F  F23  1  0.764  0.603  0.638  1.0
  F  F24  1  0.286  0.020  0.668  1.0
  F  F25  1  0.786  0.980  0.832  1.0
  F  F26  1  0.714  0.980  0.332  1.0
  F  F27  1  0.214  0.020  0.168  1.0
  F  F28  1  0.812  0.066  0.648  1.0
  F  F29  1  0.312  0.934  0.852  1.0
  F  F30  1  0.188  0.934  0.352  1.0
  F  F31  1  0.688  0.066  0.148  1.0
  F  F32  1  0.774  0.347  0.978  1.0
  F  F33  1  0.274  0.653  0.522  1.0
  F  F34  1  0.226  0.653  0.022  1.0
  F  F35  1  0.726  0.347  0.478  1.0
[/CIF]
.
The crystal structure described by Na2ZrF6 is Baddeleyite-derived structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and two equivalent F(6) atoms to form distorted NaF7 pentagonal bipyramids that share corners with four equivalent Zr(1)F7 pentagonal bipyramids,  an edgeedge with one Na(1)F7 pentagonal bipyramid, and edges with two equivalent Zr(1)F7 pentagonal bipyramids. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one F(3), two equivalent F(2), two equivalent F(4), and two equivalent F(5) atoms. Zr(1) is bonded to one F(2), one F(3), one F(4), one F(5), one F(6), and two equivalent F(1) atoms to form distorted ZrF7 pentagonal bipyramids that share corners with four equivalent Na(1)F7 pentagonal bipyramids,  an edgeedge with one Zr(1)F7 pentagonal bipyramid, and edges with two equivalent Na(1)F7 pentagonal bipyramids. There are six inequivalent F sites. In the first F site, F(6) is bonded in a distorted T-shaped geometry to two equivalent Na(1) and one Zr(1) atom. In the second F site, F(1) is bonded in a distorted trigonal planar geometry to one Na(1) and two equivalent Zr(1) atoms. In the third F site, F(2) is bonded to one Na(1), two equivalent Na(2), and one Zr(1) atom to form a mixture of distorted edge and corner-sharing FNa3Zr trigonal pyramids. In the fourth F site, F(3) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one Zr(1) atom. In the fifth F site, F(4) is bonded to one Na(1), two equivalent Na(2), and one Zr(1) atom to form a mixture of edge and corner-sharing FNa3Zr tetrahedra. In the sixth F site, F(5) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Na(2), and one Zr(1) atom. is represented by the CIF card [CIF]
data_Na2ZrF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.349
_cell_length_b   5.510
_cell_length_c   15.950
_cell_angle_alpha   84.789
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   468.184
_cell_formula_units_Z   4
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  0.495  0.329  0.593  1.0
  Na  Na1  1  0.995  0.671  0.907  1.0
  Na  Na2  1  0.505  0.671  0.407  1.0
  Na  Na3  1  0.005  0.329  0.093  1.0
  Na  Na4  1  0.465  0.243  0.253  1.0
  Na  Na5  1  0.965  0.757  0.247  1.0
  Na  Na6  1  0.535  0.757  0.747  1.0
  Na  Na7  1  0.035  0.243  0.753  1.0
  Zr  Zr8  1  0.549  0.177  0.901  1.0
  Zr  Zr9  1  0.049  0.823  0.599  1.0
  Zr  Zr10  1  0.451  0.823  0.099  1.0
  Zr  Zr11  1  0.951  0.177  0.401  1.0
  F  F12  1  0.824  0.867  0.487  1.0
  F  F13  1  0.324  0.133  0.013  1.0
  F  F14  1  0.176  0.133  0.513  1.0
  F  F15  1  0.676  0.867  0.987  1.0
  F  F16  1  0.778  0.437  0.318  1.0
  F  F17  1  0.278  0.563  0.182  1.0
  F  F18  1  0.222  0.563  0.682  1.0
  F  F19  1  0.722  0.437  0.818  1.0
  F  F20  1  0.736  0.603  0.138  1.0
  F  F21  1  0.236  0.397  0.362  1.0
  F  F22  1  0.264  0.397  0.862  1.0
  F  F23  1  0.764  0.603  0.638  1.0
  F  F24  1  0.286  0.020  0.668  1.0
  F  F25  1  0.786  0.980  0.832  1.0
  F  F26  1  0.714  0.980  0.332  1.0
  F  F27  1  0.214  0.020  0.168  1.0
  F  F28  1  0.812  0.066  0.648  1.0
  F  F29  1  0.312  0.934  0.852  1.0
  F  F30  1  0.188  0.934  0.352  1.0
  F  F31  1  0.688  0.066  0.148  1.0
  F  F32  1  0.774  0.347  0.978  1.0
  F  F33  1  0.274  0.653  0.522  1.0
  F  F34  1  0.226  0.653  0.022  1.0
  F  F35  1  0.726  0.347  0.478  1.0
[/CIF]
.