The crystal structure described by Na5Zr2F13 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 7-coordinate geometry to one F(3), two equivalent F(2), and four equivalent F(4) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to two equivalent F(2) and four equivalent F(1) atoms. In the third Na site, Na(3) is bonded in a distorted body-centered cubic geometry to four equivalent F(1) and four equivalent F(2) atoms. Zr(1) is bonded in a 7-coordinate geometry to one F(3), two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted see-saw-like geometry to one Na(3), two equivalent Na(2), and one Zr(1) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Na(3), and one Zr(1) atom. In the third F site, F(3) is bonded in a square co-planar geometry to two equivalent Na(1) and two equivalent Zr(1) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to two equivalent Na(1) and one Zr(1) atom. is represented by the CIF file [CIF]
data_Na5Zr2F13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.668
_cell_length_b   6.668
_cell_length_c   9.218
_cell_angle_alpha   86.340
_cell_angle_beta   86.340
_cell_angle_gamma   51.428
_symmetry_Int_Tables_number   1
_cell_volume   319.652
_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  0.807  0.807  0.893  1.0
  Na  Na1  1  0.661  0.661  0.421  1.0
  Na  Na2  1  0.000  0.000  0.500  1.0
  Na  Na3  1  0.339  0.339  0.579  1.0
  Na  Na4  1  0.193  0.193  0.107  1.0
  Zr  Zr5  1  0.081  0.081  0.779  1.0
  Zr  Zr6  1  0.919  0.919  0.221  1.0
  F  F7  1  0.066  0.646  0.396  1.0
  F  F8  1  0.838  0.271  0.265  1.0
  F  F9  1  0.000  0.000  0.000  1.0
  F  F10  1  0.597  0.050  0.117  1.0
  F  F11  1  0.950  0.403  0.883  1.0
  F  F12  1  0.403  0.950  0.883  1.0
  F  F13  1  0.050  0.597  0.117  1.0
  F  F14  1  0.646  0.066  0.396  1.0
  F  F15  1  0.162  0.729  0.735  1.0
  F  F16  1  0.354  0.934  0.604  1.0
  F  F17  1  0.934  0.354  0.604  1.0
  F  F18  1  0.271  0.838  0.265  1.0
  F  F19  1  0.729  0.162  0.735  1.0
[/CIF]
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The crystal structure described by Na5Zr2F13 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 7-coordinate geometry to one F(3), two equivalent F(2), and four equivalent F(4) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to two equivalent F(2) and four equivalent F(1) atoms. In the third Na site, Na(3) is bonded in a distorted body-centered cubic geometry to four equivalent F(1) and four equivalent F(2) atoms. Zr(1) is bonded in a 7-coordinate geometry to one F(3), two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted see-saw-like geometry to one Na(3), two equivalent Na(2), and one Zr(1) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Na(3), and one Zr(1) atom. In the third F site, F(3) is bonded in a square co-planar geometry to two equivalent Na(1) and two equivalent Zr(1) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to two equivalent Na(1) and one Zr(1) atom. is represented by the CIF file [CIF]
data_Na5Zr2F13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.668
_cell_length_b   6.668
_cell_length_c   9.218
_cell_angle_alpha   86.340
_cell_angle_beta   86.340
_cell_angle_gamma   51.428
_symmetry_Int_Tables_number   1
_cell_volume   319.652
_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  0.807  0.807  0.893  1.0
  Na  Na1  1  0.661  0.661  0.421  1.0
  Na  Na2  1  0.000  0.000  0.500  1.0
  Na  Na3  1  0.339  0.339  0.579  1.0
  Na  Na4  1  0.193  0.193  0.107  1.0
  Zr  Zr5  1  0.081  0.081  0.779  1.0
  Zr  Zr6  1  0.919  0.919  0.221  1.0
  F  F7  1  0.066  0.646  0.396  1.0
  F  F8  1  0.838  0.271  0.265  1.0
  F  F9  1  0.000  0.000  0.000  1.0
  F  F10  1  0.597  0.050  0.117  1.0
  F  F11  1  0.950  0.403  0.883  1.0
  F  F12  1  0.403  0.950  0.883  1.0
  F  F13  1  0.050  0.597  0.117  1.0
  F  F14  1  0.646  0.066  0.396  1.0
  F  F15  1  0.162  0.729  0.735  1.0
  F  F16  1  0.354  0.934  0.604  1.0
  F  F17  1  0.934  0.354  0.604  1.0
  F  F18  1  0.271  0.838  0.265  1.0
  F  F19  1  0.729  0.162  0.735  1.0
[/CIF]
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