The crystal structure described by Li2ZrF6 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted edge-sharing LiF6 octahedra. Zr(1) is bonded in a 8-coordinate geometry to two equivalent F(1), two equivalent F(2), and four equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Zr(1) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Zr(1) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Zr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2ZrF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.504
_cell_length_b   6.504
_cell_length_c   5.189
_cell_angle_alpha   71.242
_cell_angle_beta   71.242
_cell_angle_gamma   75.359
_symmetry_Int_Tables_number   1
_cell_volume   194.060
_cell_formula_units_Z   2
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
  Li  Li0  1  0.704  0.865  0.910  1.0
  Li  Li1  1  0.135  0.296  0.590  1.0
  Li  Li2  1  0.296  0.135  0.090  1.0
  Li  Li3  1  0.865  0.704  0.410  1.0
  Zr  Zr4  1  0.683  0.317  0.250  1.0
  Zr  Zr5  1  0.317  0.683  0.750  1.0
  F  F6  1  0.000  0.250  0.997  1.0
  F  F7  1  0.887  0.370  0.443  1.0
  F  F8  1  0.370  0.887  0.943  1.0
  F  F9  1  0.113  0.630  0.557  1.0
  F  F10  1  0.250  0.000  0.497  1.0
  F  F11  1  0.571  0.670  0.352  1.0
  F  F12  1  0.630  0.113  0.057  1.0
  F  F13  1  0.330  0.429  0.148  1.0
  F  F14  1  1.000  0.750  0.003  1.0
  F  F15  1  0.750  1.000  0.503  1.0
  F  F16  1  0.429  0.330  0.648  1.0
  F  F17  1  0.670  0.571  0.852  1.0
[/CIF]
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The crystal structure described by Li2ZrF6 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted edge-sharing LiF6 octahedra. Zr(1) is bonded in a 8-coordinate geometry to two equivalent F(1), two equivalent F(2), and four equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Zr(1) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Zr(1) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Zr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2ZrF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.504
_cell_length_b   6.504
_cell_length_c   5.189
_cell_angle_alpha   71.242
_cell_angle_beta   71.242
_cell_angle_gamma   75.359
_symmetry_Int_Tables_number   1
_cell_volume   194.060
_cell_formula_units_Z   2
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
  Li  Li0  1  0.704  0.865  0.910  1.0
  Li  Li1  1  0.135  0.296  0.590  1.0
  Li  Li2  1  0.296  0.135  0.090  1.0
  Li  Li3  1  0.865  0.704  0.410  1.0
  Zr  Zr4  1  0.683  0.317  0.250  1.0
  Zr  Zr5  1  0.317  0.683  0.750  1.0
  F  F6  1  0.000  0.250  0.997  1.0
  F  F7  1  0.887  0.370  0.443  1.0
  F  F8  1  0.370  0.887  0.943  1.0
  F  F9  1  0.113  0.630  0.557  1.0
  F  F10  1  0.250  0.000  0.497  1.0
  F  F11  1  0.571  0.670  0.352  1.0
  F  F12  1  0.630  0.113  0.057  1.0
  F  F13  1  0.330  0.429  0.148  1.0
  F  F14  1  1.000  0.750  0.003  1.0
  F  F15  1  0.750  1.000  0.503  1.0
  F  F16  1  0.429  0.330  0.648  1.0
  F  F17  1  0.670  0.571  0.852  1.0
[/CIF]
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