The material described by Na3ZrF7 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 7-coordinate geometry to one F(1), one F(4), one F(5), two equivalent F(2), and two equivalent F(3) atoms. Zr(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 Zr(1) atom. In the second F site, F(2) is bonded to one Na(2), two equivalent Na(1), and one Zr(1) atom to form a mixture of corner and edge-sharing FNa3Zr tetrahedra. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Na(2), two equivalent Na(1), and one Zr(1) atom. In the fourth F site, F(4) is bonded to one Na(2), two equivalent Na(1), and one Zr(1) atom to form a mixture of corner and edge-sharing FNa3Zr tetrahedra. In the fifth F site, F(5) is bonded to one Na(2), two equivalent Na(1), and one Zr(1) atom to form a mixture of corner and edge-sharing FNa3Zr tetrahedra. is represented by the CIF file [CIF]
data_Na3ZrF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.367
_cell_length_b   5.367
_cell_length_c   6.258
_cell_angle_alpha   66.268
_cell_angle_beta   66.268
_cell_angle_gamma   89.584
_symmetry_Int_Tables_number   1
_cell_volume   148.455
_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  0.224  0.763  0.510  1.0
  Na  Na1  1  0.510  0.510  0.962  1.0
  Na  Na2  1  0.763  0.224  0.510  1.0
  Zr  Zr3  1  0.048  0.048  0.971  1.0
  F  F4  1  0.846  0.846  0.849  1.0
  F  F5  1  0.360  0.896  0.761  1.0
  F  F6  1  0.032  0.665  0.246  1.0
  F  F7  1  0.896  0.360  0.761  1.0
  F  F8  1  0.380  0.380  0.715  1.0
  F  F9  1  0.665  0.032  0.246  1.0
  F  F10  1  0.151  0.151  0.218  1.0
[/CIF]
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The material described by Na3ZrF7 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 7-coordinate geometry to one F(1), one F(4), one F(5), two equivalent F(2), and two equivalent F(3) atoms. Zr(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 Zr(1) atom. In the second F site, F(2) is bonded to one Na(2), two equivalent Na(1), and one Zr(1) atom to form a mixture of corner and edge-sharing FNa3Zr tetrahedra. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Na(2), two equivalent Na(1), and one Zr(1) atom. In the fourth F site, F(4) is bonded to one Na(2), two equivalent Na(1), and one Zr(1) atom to form a mixture of corner and edge-sharing FNa3Zr tetrahedra. In the fifth F site, F(5) is bonded to one Na(2), two equivalent Na(1), and one Zr(1) atom to form a mixture of corner and edge-sharing FNa3Zr tetrahedra. is represented by the CIF file [CIF]
data_Na3ZrF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.367
_cell_length_b   5.367
_cell_length_c   6.258
_cell_angle_alpha   66.268
_cell_angle_beta   66.268
_cell_angle_gamma   89.584
_symmetry_Int_Tables_number   1
_cell_volume   148.455
_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  0.224  0.763  0.510  1.0
  Na  Na1  1  0.510  0.510  0.962  1.0
  Na  Na2  1  0.763  0.224  0.510  1.0
  Zr  Zr3  1  0.048  0.048  0.971  1.0
  F  F4  1  0.846  0.846  0.849  1.0
  F  F5  1  0.360  0.896  0.761  1.0
  F  F6  1  0.032  0.665  0.246  1.0
  F  F7  1  0.896  0.360  0.761  1.0
  F  F8  1  0.380  0.380  0.715  1.0
  F  F9  1  0.665  0.032  0.246  1.0
  F  F10  1  0.151  0.151  0.218  1.0
[/CIF]
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