The material described by Li6Zr6HCl18 crystallizes in the trigonal R-3 space group. Li(1) is bonded to one Cl(2), two equivalent Cl(1), and three equivalent Cl(3) atoms to form LiCl6 octahedra that share corners with two equivalent Li(1)Cl6 octahedra, corners with three equivalent Zr(1)HCl5 octahedra, edges with three equivalent Li(1)Cl6 octahedra, and edges with three equivalent Zr(1)HCl5 octahedra. The corner-sharing octahedral tilt angles range from 7-18°. Zr(1) is bonded to one H(1), one Cl(3), two equivalent Cl(1), and two equivalent Cl(2) atoms to form ZrHCl5 octahedra that share  a cornercorner with one Zr(1)HCl5 octahedra, corners with three equivalent Li(1)Cl6 octahedra, edges with three equivalent Li(1)Cl6 octahedra, and edges with four equivalent Zr(1)HCl5 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. H(1) is bonded in an octahedral geometry to six equivalent Zr(1) atoms. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1) and two equivalent Zr(1) atoms. In the second Cl site, Cl(2) is bonded in a T-shaped geometry to one Li(1) and two equivalent Zr(1) atoms. In the third Cl site, Cl(3) is bonded in a rectangular see-saw-like geometry to three equivalent Li(1) and one Zr(1) atom. is represented by the CIF card [CIF]
data_Li6Zr6HCl18
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.842
_cell_length_b   9.842
_cell_length_c   9.842
_cell_angle_alpha   111.247
_cell_angle_beta   111.247
_cell_angle_gamma   111.247
_symmetry_Int_Tables_number   1
_cell_volume   681.305
_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
  Li  Li0  1  0.334  0.406  0.783  1.0
  Li  Li1  1  0.783  0.334  0.406  1.0
  Li  Li2  1  0.406  0.783  0.334  1.0
  Li  Li3  1  0.666  0.594  0.217  1.0
  Li  Li4  1  0.217  0.666  0.594  1.0
  Li  Li5  1  0.594  0.217  0.666  1.0
  Zr  Zr6  1  0.978  0.840  0.751  1.0
  Zr  Zr7  1  0.751  0.978  0.840  1.0
  Zr  Zr8  1  0.840  0.751  0.978  1.0
  Zr  Zr9  1  0.022  0.160  0.249  1.0
  Zr  Zr10  1  0.249  0.022  0.160  1.0
  Zr  Zr11  1  0.160  0.249  0.022  1.0
  H  H12  1  0.000  0.000  0.000  1.0
  Cl  Cl13  1  0.309  0.208  0.466  1.0
  Cl  Cl14  1  0.466  0.309  0.208  1.0
  Cl  Cl15  1  0.208  0.466  0.309  1.0
  Cl  Cl16  1  0.691  0.792  0.534  1.0
  Cl  Cl17  1  0.534  0.691  0.792  1.0
  Cl  Cl18  1  0.792  0.534  0.691  1.0
  Cl  Cl19  1  0.255  0.843  0.897  1.0
  Cl  Cl20  1  0.897  0.255  0.843  1.0
  Cl  Cl21  1  0.843  0.897  0.255  1.0
  Cl  Cl22  1  0.745  0.157  0.103  1.0
  Cl  Cl23  1  0.103  0.745  0.157  1.0
  Cl  Cl24  1  0.157  0.103  0.745  1.0
  Cl  Cl25  1  0.067  0.369  0.557  1.0
  Cl  Cl26  1  0.557  0.067  0.369  1.0
  Cl  Cl27  1  0.369  0.557  0.067  1.0
  Cl  Cl28  1  0.933  0.631  0.443  1.0
  Cl  Cl29  1  0.443  0.933  0.631  1.0
  Cl  Cl30  1  0.631  0.443  0.933  1.0
[/CIF]
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The material described by Li6Zr6HCl18 crystallizes in the trigonal R-3 space group. Li(1) is bonded to one Cl(2), two equivalent Cl(1), and three equivalent Cl(3) atoms to form LiCl6 octahedra that share corners with two equivalent Li(1)Cl6 octahedra, corners with three equivalent Zr(1)HCl5 octahedra, edges with three equivalent Li(1)Cl6 octahedra, and edges with three equivalent Zr(1)HCl5 octahedra. The corner-sharing octahedral tilt angles range from 7-18°. Zr(1) is bonded to one H(1), one Cl(3), two equivalent Cl(1), and two equivalent Cl(2) atoms to form ZrHCl5 octahedra that share  a cornercorner with one Zr(1)HCl5 octahedra, corners with three equivalent Li(1)Cl6 octahedra, edges with three equivalent Li(1)Cl6 octahedra, and edges with four equivalent Zr(1)HCl5 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. H(1) is bonded in an octahedral geometry to six equivalent Zr(1) atoms. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1) and two equivalent Zr(1) atoms. In the second Cl site, Cl(2) is bonded in a T-shaped geometry to one Li(1) and two equivalent Zr(1) atoms. In the third Cl site, Cl(3) is bonded in a rectangular see-saw-like geometry to three equivalent Li(1) and one Zr(1) atom. is represented by the CIF card [CIF]
data_Li6Zr6HCl18
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.842
_cell_length_b   9.842
_cell_length_c   9.842
_cell_angle_alpha   111.247
_cell_angle_beta   111.247
_cell_angle_gamma   111.247
_symmetry_Int_Tables_number   1
_cell_volume   681.305
_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
  Li  Li0  1  0.334  0.406  0.783  1.0
  Li  Li1  1  0.783  0.334  0.406  1.0
  Li  Li2  1  0.406  0.783  0.334  1.0
  Li  Li3  1  0.666  0.594  0.217  1.0
  Li  Li4  1  0.217  0.666  0.594  1.0
  Li  Li5  1  0.594  0.217  0.666  1.0
  Zr  Zr6  1  0.978  0.840  0.751  1.0
  Zr  Zr7  1  0.751  0.978  0.840  1.0
  Zr  Zr8  1  0.840  0.751  0.978  1.0
  Zr  Zr9  1  0.022  0.160  0.249  1.0
  Zr  Zr10  1  0.249  0.022  0.160  1.0
  Zr  Zr11  1  0.160  0.249  0.022  1.0
  H  H12  1  0.000  0.000  0.000  1.0
  Cl  Cl13  1  0.309  0.208  0.466  1.0
  Cl  Cl14  1  0.466  0.309  0.208  1.0
  Cl  Cl15  1  0.208  0.466  0.309  1.0
  Cl  Cl16  1  0.691  0.792  0.534  1.0
  Cl  Cl17  1  0.534  0.691  0.792  1.0
  Cl  Cl18  1  0.792  0.534  0.691  1.0
  Cl  Cl19  1  0.255  0.843  0.897  1.0
  Cl  Cl20  1  0.897  0.255  0.843  1.0
  Cl  Cl21  1  0.843  0.897  0.255  1.0
  Cl  Cl22  1  0.745  0.157  0.103  1.0
  Cl  Cl23  1  0.103  0.745  0.157  1.0
  Cl  Cl24  1  0.157  0.103  0.745  1.0
  Cl  Cl25  1  0.067  0.369  0.557  1.0
  Cl  Cl26  1  0.557  0.067  0.369  1.0
  Cl  Cl27  1  0.369  0.557  0.067  1.0
  Cl  Cl28  1  0.933  0.631  0.443  1.0
  Cl  Cl29  1  0.443  0.933  0.631  1.0
  Cl  Cl30  1  0.631  0.443  0.933  1.0
[/CIF]
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