The crystal structure described by Li4ZrF8 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(4), two equivalent F(3), and two equivalent F(5) atoms to form a mixture of edge and corner-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles range from 22-45°. In the second Li site, Li(2) is bonded to one F(2), one F(3), two equivalent F(1), and two equivalent F(5) atoms to form a mixture of distorted edge and corner-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles range from 20-65°. Zr(1) is bonded in a 8-coordinate geometry to one F(2), one F(4), two equivalent F(1), two equivalent F(3), and two equivalent F(5) atoms. There are five inequivalent F sites. In the first F site, F(4) is bonded in a trigonal non-coplanar geometry to two equivalent Li(1) and one Zr(1) atom. In the second F site, F(5) is bonded to two equivalent Li(1), two equivalent Li(2), and one Zr(1) atom to form a mixture of distorted edge and corner-sharing FLi4Zr trigonal bipyramids. In the third F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one Zr(1) atom. In the fourth F site, F(2) is bonded in a trigonal non-coplanar geometry to two equivalent Li(2) and one Zr(1) atom. In the fifth F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one Zr(1) atom. is represented by the CIF file [CIF]
data_Li4ZrF8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.609
_cell_length_b   9.487
_cell_length_c   9.540
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   507.669
_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
  Li  Li0  1  0.118  0.370  0.059  1.0
  Li  Li1  1  0.618  0.130  0.941  1.0
  Li  Li2  1  0.382  0.870  0.441  1.0
  Li  Li3  1  0.882  0.630  0.559  1.0
  Li  Li4  1  0.882  0.630  0.941  1.0
  Li  Li5  1  0.382  0.870  0.059  1.0
  Li  Li6  1  0.618  0.130  0.559  1.0
  Li  Li7  1  0.118  0.370  0.441  1.0
  Li  Li8  1  0.630  0.398  0.082  1.0
  Li  Li9  1  0.130  0.102  0.918  1.0
  Li  Li10  1  0.870  0.898  0.418  1.0
  Li  Li11  1  0.370  0.602  0.582  1.0
  Li  Li12  1  0.370  0.602  0.918  1.0
  Li  Li13  1  0.870  0.898  0.082  1.0
  Li  Li14  1  0.130  0.102  0.582  1.0
  Li  Li15  1  0.630  0.398  0.418  1.0
  Zr  Zr16  1  0.370  0.135  0.250  1.0
  Zr  Zr17  1  0.630  0.865  0.750  1.0
  Zr  Zr18  1  0.130  0.635  0.250  1.0
  Zr  Zr19  1  0.870  0.365  0.750  1.0
  F  F20  1  0.856  0.981  0.616  1.0
  F  F21  1  0.378  0.710  0.750  1.0
  F  F22  1  0.878  0.790  0.250  1.0
  F  F23  1  0.122  0.210  0.750  1.0
  F  F24  1  0.144  0.019  0.116  1.0
  F  F25  1  0.644  0.481  0.884  1.0
  F  F26  1  0.356  0.519  0.384  1.0
  F  F27  1  0.644  0.481  0.616  1.0
  F  F28  1  0.856  0.981  0.884  1.0
  F  F29  1  0.356  0.519  0.116  1.0
  F  F30  1  0.105  0.478  0.620  1.0
  F  F31  1  0.144  0.019  0.384  1.0
  F  F32  1  0.605  0.022  0.120  1.0
  F  F33  1  0.105  0.478  0.880  1.0
  F  F34  1  0.895  0.522  0.380  1.0
  F  F35  1  0.395  0.978  0.620  1.0
  F  F36  1  0.395  0.978  0.880  1.0
  F  F37  1  0.895  0.522  0.120  1.0
  F  F38  1  0.882  0.711  0.750  1.0
  F  F39  1  0.605  0.022  0.380  1.0
  F  F40  1  0.372  0.235  0.464  1.0
  F  F41  1  0.872  0.265  0.536  1.0
  F  F42  1  0.128  0.735  0.036  1.0
  F  F43  1  0.628  0.765  0.964  1.0
  F  F44  1  0.628  0.765  0.536  1.0
  F  F45  1  0.128  0.735  0.464  1.0
  F  F46  1  0.872  0.265  0.964  1.0
  F  F47  1  0.372  0.235  0.036  1.0
  F  F48  1  0.118  0.289  0.250  1.0
  F  F49  1  0.618  0.211  0.750  1.0
  F  F50  1  0.382  0.789  0.250  1.0
  F  F51  1  0.622  0.290  0.250  1.0
[/CIF]
.
The crystal structure described by Li4ZrF8 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(4), two equivalent F(3), and two equivalent F(5) atoms to form a mixture of edge and corner-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles range from 22-45°. In the second Li site, Li(2) is bonded to one F(2), one F(3), two equivalent F(1), and two equivalent F(5) atoms to form a mixture of distorted edge and corner-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles range from 20-65°. Zr(1) is bonded in a 8-coordinate geometry to one F(2), one F(4), two equivalent F(1), two equivalent F(3), and two equivalent F(5) atoms. There are five inequivalent F sites. In the first F site, F(4) is bonded in a trigonal non-coplanar geometry to two equivalent Li(1) and one Zr(1) atom. In the second F site, F(5) is bonded to two equivalent Li(1), two equivalent Li(2), and one Zr(1) atom to form a mixture of distorted edge and corner-sharing FLi4Zr trigonal bipyramids. In the third F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one Zr(1) atom. In the fourth F site, F(2) is bonded in a trigonal non-coplanar geometry to two equivalent Li(2) and one Zr(1) atom. In the fifth F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one Zr(1) atom. is represented by the CIF file [CIF]
data_Li4ZrF8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.609
_cell_length_b   9.487
_cell_length_c   9.540
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   507.669
_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
  Li  Li0  1  0.118  0.370  0.059  1.0
  Li  Li1  1  0.618  0.130  0.941  1.0
  Li  Li2  1  0.382  0.870  0.441  1.0
  Li  Li3  1  0.882  0.630  0.559  1.0
  Li  Li4  1  0.882  0.630  0.941  1.0
  Li  Li5  1  0.382  0.870  0.059  1.0
  Li  Li6  1  0.618  0.130  0.559  1.0
  Li  Li7  1  0.118  0.370  0.441  1.0
  Li  Li8  1  0.630  0.398  0.082  1.0
  Li  Li9  1  0.130  0.102  0.918  1.0
  Li  Li10  1  0.870  0.898  0.418  1.0
  Li  Li11  1  0.370  0.602  0.582  1.0
  Li  Li12  1  0.370  0.602  0.918  1.0
  Li  Li13  1  0.870  0.898  0.082  1.0
  Li  Li14  1  0.130  0.102  0.582  1.0
  Li  Li15  1  0.630  0.398  0.418  1.0
  Zr  Zr16  1  0.370  0.135  0.250  1.0
  Zr  Zr17  1  0.630  0.865  0.750  1.0
  Zr  Zr18  1  0.130  0.635  0.250  1.0
  Zr  Zr19  1  0.870  0.365  0.750  1.0
  F  F20  1  0.856  0.981  0.616  1.0
  F  F21  1  0.378  0.710  0.750  1.0
  F  F22  1  0.878  0.790  0.250  1.0
  F  F23  1  0.122  0.210  0.750  1.0
  F  F24  1  0.144  0.019  0.116  1.0
  F  F25  1  0.644  0.481  0.884  1.0
  F  F26  1  0.356  0.519  0.384  1.0
  F  F27  1  0.644  0.481  0.616  1.0
  F  F28  1  0.856  0.981  0.884  1.0
  F  F29  1  0.356  0.519  0.116  1.0
  F  F30  1  0.105  0.478  0.620  1.0
  F  F31  1  0.144  0.019  0.384  1.0
  F  F32  1  0.605  0.022  0.120  1.0
  F  F33  1  0.105  0.478  0.880  1.0
  F  F34  1  0.895  0.522  0.380  1.0
  F  F35  1  0.395  0.978  0.620  1.0
  F  F36  1  0.395  0.978  0.880  1.0
  F  F37  1  0.895  0.522  0.120  1.0
  F  F38  1  0.882  0.711  0.750  1.0
  F  F39  1  0.605  0.022  0.380  1.0
  F  F40  1  0.372  0.235  0.464  1.0
  F  F41  1  0.872  0.265  0.536  1.0
  F  F42  1  0.128  0.735  0.036  1.0
  F  F43  1  0.628  0.765  0.964  1.0
  F  F44  1  0.628  0.765  0.536  1.0
  F  F45  1  0.128  0.735  0.464  1.0
  F  F46  1  0.872  0.265  0.964  1.0
  F  F47  1  0.372  0.235  0.036  1.0
  F  F48  1  0.118  0.289  0.250  1.0
  F  F49  1  0.618  0.211  0.750  1.0
  F  F50  1  0.382  0.789  0.250  1.0
  F  F51  1  0.622  0.290  0.250  1.0
[/CIF]
.