The structure described by Li2ZrF6 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(5), one F(6), and two equivalent F(4) atoms to form distorted corner-sharing LiF5 trigonal bipyramids. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one F(5), one F(6), two equivalent F(2), and two equivalent F(3) atoms. Zr(1) is bonded in a 8-coordinate geometry to one F(2), one F(4), one F(5), one F(6), two equivalent F(1), and two equivalent F(3) atoms. There are six inequivalent F sites. In the first F site, F(6) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one Zr(1) atom. In the second F site, F(1) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Zr(1) atoms. In the third F site, F(2) is bonded in a trigonal planar geometry to two equivalent Li(2) and one Zr(1) atom. In the fourth F site, F(3) is bonded to two equivalent Li(2) and two equivalent Zr(1) atoms to form distorted edge-sharing FLi2Zr2 trigonal pyramids. In the fifth F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li(1) and one Zr(1) atom. In the sixth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Zr(1) atom. is represented by the CIF file [CIF]
data_Li2ZrF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.875
_cell_length_b   7.428
_cell_length_c   10.867
_cell_angle_alpha   72.822
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   375.976
_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  0.499  0.405  0.695  1.0
  Li  Li1  1  0.999  0.595  0.805  1.0
  Li  Li2  1  0.501  0.595  0.305  1.0
  Li  Li3  1  0.001  0.405  0.195  1.0
  Li  Li4  1  0.035  0.036  0.841  1.0
  Li  Li5  1  0.535  0.964  0.659  1.0
  Li  Li6  1  0.965  0.964  0.159  1.0
  Li  Li7  1  0.465  0.036  0.341  1.0
  Zr  Zr8  1  0.488  0.255  0.998  1.0
  Zr  Zr9  1  0.988  0.745  0.502  1.0
  Zr  Zr10  1  0.512  0.745  0.002  1.0
  Zr  Zr11  1  0.012  0.255  0.498  1.0
  F  F12  1  0.814  0.455  0.575  1.0
  F  F13  1  0.314  0.545  0.925  1.0
  F  F14  1  0.186  0.545  0.425  1.0
  F  F15  1  0.686  0.455  0.075  1.0
  F  F16  1  0.632  0.101  0.177  1.0
  F  F17  1  0.132  0.899  0.323  1.0
  F  F18  1  0.368  0.899  0.823  1.0
  F  F19  1  0.868  0.101  0.677  1.0
  F  F20  1  0.769  0.045  0.458  1.0
  F  F21  1  0.269  0.955  0.042  1.0
  F  F22  1  0.231  0.955  0.542  1.0
  F  F23  1  0.731  0.045  0.958  1.0
  F  F24  1  0.768  0.400  0.346  1.0
  F  F25  1  0.268  0.600  0.154  1.0
  F  F26  1  0.232  0.600  0.654  1.0
  F  F27  1  0.732  0.400  0.846  1.0
  F  F28  1  0.366  0.247  0.597  1.0
  F  F29  1  0.866  0.753  0.903  1.0
  F  F30  1  0.634  0.753  0.403  1.0
  F  F31  1  0.134  0.247  0.097  1.0
  F  F32  1  0.241  0.249  0.344  1.0
  F  F33  1  0.741  0.751  0.156  1.0
  F  F34  1  0.759  0.751  0.656  1.0
  F  F35  1  0.259  0.249  0.844  1.0
[/CIF]
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The structure described by Li2ZrF6 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(5), one F(6), and two equivalent F(4) atoms to form distorted corner-sharing LiF5 trigonal bipyramids. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one F(5), one F(6), two equivalent F(2), and two equivalent F(3) atoms. Zr(1) is bonded in a 8-coordinate geometry to one F(2), one F(4), one F(5), one F(6), two equivalent F(1), and two equivalent F(3) atoms. There are six inequivalent F sites. In the first F site, F(6) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one Zr(1) atom. In the second F site, F(1) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Zr(1) atoms. In the third F site, F(2) is bonded in a trigonal planar geometry to two equivalent Li(2) and one Zr(1) atom. In the fourth F site, F(3) is bonded to two equivalent Li(2) and two equivalent Zr(1) atoms to form distorted edge-sharing FLi2Zr2 trigonal pyramids. In the fifth F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li(1) and one Zr(1) atom. In the sixth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Zr(1) atom. is represented by the CIF file [CIF]
data_Li2ZrF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.875
_cell_length_b   7.428
_cell_length_c   10.867
_cell_angle_alpha   72.822
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   375.976
_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  0.499  0.405  0.695  1.0
  Li  Li1  1  0.999  0.595  0.805  1.0
  Li  Li2  1  0.501  0.595  0.305  1.0
  Li  Li3  1  0.001  0.405  0.195  1.0
  Li  Li4  1  0.035  0.036  0.841  1.0
  Li  Li5  1  0.535  0.964  0.659  1.0
  Li  Li6  1  0.965  0.964  0.159  1.0
  Li  Li7  1  0.465  0.036  0.341  1.0
  Zr  Zr8  1  0.488  0.255  0.998  1.0
  Zr  Zr9  1  0.988  0.745  0.502  1.0
  Zr  Zr10  1  0.512  0.745  0.002  1.0
  Zr  Zr11  1  0.012  0.255  0.498  1.0
  F  F12  1  0.814  0.455  0.575  1.0
  F  F13  1  0.314  0.545  0.925  1.0
  F  F14  1  0.186  0.545  0.425  1.0
  F  F15  1  0.686  0.455  0.075  1.0
  F  F16  1  0.632  0.101  0.177  1.0
  F  F17  1  0.132  0.899  0.323  1.0
  F  F18  1  0.368  0.899  0.823  1.0
  F  F19  1  0.868  0.101  0.677  1.0
  F  F20  1  0.769  0.045  0.458  1.0
  F  F21  1  0.269  0.955  0.042  1.0
  F  F22  1  0.231  0.955  0.542  1.0
  F  F23  1  0.731  0.045  0.958  1.0
  F  F24  1  0.768  0.400  0.346  1.0
  F  F25  1  0.268  0.600  0.154  1.0
  F  F26  1  0.232  0.600  0.654  1.0
  F  F27  1  0.732  0.400  0.846  1.0
  F  F28  1  0.366  0.247  0.597  1.0
  F  F29  1  0.866  0.753  0.903  1.0
  F  F30  1  0.634  0.753  0.403  1.0
  F  F31  1  0.134  0.247  0.097  1.0
  F  F32  1  0.241  0.249  0.344  1.0
  F  F33  1  0.741  0.751  0.156  1.0
  F  F34  1  0.759  0.751  0.656  1.0
  F  F35  1  0.259  0.249  0.844  1.0
[/CIF]
.