The structure described by Li2Zr6MnCl15 crystallizes in the tetragonal I4/mmm space group. Li(1) is bonded to two equivalent Cl(2) and four equivalent Cl(4) atoms to form LiCl6 octahedra that share corners with two equivalent Li(1)Cl6 octahedra, corners with four equivalent Zr(1)MnCl5 octahedra, and edges with four equivalent Zr(2)MnCl5 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one Mn(1), one Cl(1), and four equivalent Cl(4) atoms to form ZrMnCl5 octahedra that share corners with two equivalent Zr(1)MnCl5 octahedra, corners with four equivalent Li(1)Cl6 octahedra, and edges with four equivalent Zr(2)MnCl5 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Zr site, Zr(2) is bonded to one Mn(1), one Cl(2), two equivalent Cl(3), and two equivalent Cl(4) atoms to form ZrMnCl5 octahedra that share corners with two equivalent Zr(2)MnCl5 octahedra, edges with two equivalent Li(1)Cl6 octahedra, edges with two equivalent Zr(1)MnCl5 octahedra, and edges with two equivalent Zr(2)MnCl5 octahedra. The corner-sharing octahedra are not tilted. Mn(1) is bonded in an octahedral geometry to two equivalent Zr(1) and four equivalent Zr(2) atoms. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a linear geometry to two equivalent Zr(1) atoms. In the second Cl site, Cl(2) is bonded in a square co-planar geometry to two equivalent Li(1) and two equivalent Zr(2) atoms. In the third Cl site, Cl(3) is bonded in an L-shaped geometry to two equivalent Zr(2) atoms. In the fourth Cl site, Cl(4) is bonded in a T-shaped geometry to one Li(1), one Zr(1), and one Zr(2) atom. is represented by the CIF card [CIF]
data_Li2Zr6MnCl15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.150
_cell_length_b   9.150
_cell_length_c   9.150
_cell_angle_alpha   108.960
_cell_angle_beta   108.960
_cell_angle_gamma   110.499
_symmetry_Int_Tables_number   1
_cell_volume   589.491
_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  0.250  0.750  0.500  1.0
  Li  Li1  1  0.750  0.250  0.500  1.0
  Zr  Zr2  1  0.764  0.764  0.000  1.0
  Zr  Zr3  1  0.000  0.227  0.227  1.0
  Zr  Zr4  1  0.227  0.000  0.227  1.0
  Zr  Zr5  1  0.236  0.236  0.000  1.0
  Zr  Zr6  1  0.000  0.773  0.773  1.0
  Zr  Zr7  1  0.773  0.000  0.773  1.0
  Mn  Mn8  1  0.000  0.000  0.000  1.0
  Cl  Cl9  1  0.500  0.500  0.000  1.0
  Cl  Cl10  1  0.000  0.500  0.500  1.0
  Cl  Cl11  1  0.500  0.000  0.500  1.0
  Cl  Cl12  1  0.242  0.242  0.483  1.0
  Cl  Cl13  1  0.001  0.755  0.247  1.0
  Cl  Cl14  1  0.755  0.001  0.247  1.0
  Cl  Cl15  1  0.242  0.758  0.000  1.0
  Cl  Cl16  1  0.492  0.245  0.247  1.0
  Cl  Cl17  1  0.245  0.999  0.753  1.0
  Cl  Cl18  1  0.758  0.242  0.000  1.0
  Cl  Cl19  1  0.999  0.245  0.753  1.0
  Cl  Cl20  1  0.245  0.492  0.247  1.0
  Cl  Cl21  1  0.758  0.758  0.517  1.0
  Cl  Cl22  1  0.508  0.755  0.753  1.0
  Cl  Cl23  1  0.755  0.508  0.753  1.0
[/CIF]
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The structure described by Li2Zr6MnCl15 crystallizes in the tetragonal I4/mmm space group. Li(1) is bonded to two equivalent Cl(2) and four equivalent Cl(4) atoms to form LiCl6 octahedra that share corners with two equivalent Li(1)Cl6 octahedra, corners with four equivalent Zr(1)MnCl5 octahedra, and edges with four equivalent Zr(2)MnCl5 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one Mn(1), one Cl(1), and four equivalent Cl(4) atoms to form ZrMnCl5 octahedra that share corners with two equivalent Zr(1)MnCl5 octahedra, corners with four equivalent Li(1)Cl6 octahedra, and edges with four equivalent Zr(2)MnCl5 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Zr site, Zr(2) is bonded to one Mn(1), one Cl(2), two equivalent Cl(3), and two equivalent Cl(4) atoms to form ZrMnCl5 octahedra that share corners with two equivalent Zr(2)MnCl5 octahedra, edges with two equivalent Li(1)Cl6 octahedra, edges with two equivalent Zr(1)MnCl5 octahedra, and edges with two equivalent Zr(2)MnCl5 octahedra. The corner-sharing octahedra are not tilted. Mn(1) is bonded in an octahedral geometry to two equivalent Zr(1) and four equivalent Zr(2) atoms. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a linear geometry to two equivalent Zr(1) atoms. In the second Cl site, Cl(2) is bonded in a square co-planar geometry to two equivalent Li(1) and two equivalent Zr(2) atoms. In the third Cl site, Cl(3) is bonded in an L-shaped geometry to two equivalent Zr(2) atoms. In the fourth Cl site, Cl(4) is bonded in a T-shaped geometry to one Li(1), one Zr(1), and one Zr(2) atom. is represented by the CIF card [CIF]
data_Li2Zr6MnCl15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.150
_cell_length_b   9.150
_cell_length_c   9.150
_cell_angle_alpha   108.960
_cell_angle_beta   108.960
_cell_angle_gamma   110.499
_symmetry_Int_Tables_number   1
_cell_volume   589.491
_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  0.250  0.750  0.500  1.0
  Li  Li1  1  0.750  0.250  0.500  1.0
  Zr  Zr2  1  0.764  0.764  0.000  1.0
  Zr  Zr3  1  0.000  0.227  0.227  1.0
  Zr  Zr4  1  0.227  0.000  0.227  1.0
  Zr  Zr5  1  0.236  0.236  0.000  1.0
  Zr  Zr6  1  0.000  0.773  0.773  1.0
  Zr  Zr7  1  0.773  0.000  0.773  1.0
  Mn  Mn8  1  0.000  0.000  0.000  1.0
  Cl  Cl9  1  0.500  0.500  0.000  1.0
  Cl  Cl10  1  0.000  0.500  0.500  1.0
  Cl  Cl11  1  0.500  0.000  0.500  1.0
  Cl  Cl12  1  0.242  0.242  0.483  1.0
  Cl  Cl13  1  0.001  0.755  0.247  1.0
  Cl  Cl14  1  0.755  0.001  0.247  1.0
  Cl  Cl15  1  0.242  0.758  0.000  1.0
  Cl  Cl16  1  0.492  0.245  0.247  1.0
  Cl  Cl17  1  0.245  0.999  0.753  1.0
  Cl  Cl18  1  0.758  0.242  0.000  1.0
  Cl  Cl19  1  0.999  0.245  0.753  1.0
  Cl  Cl20  1  0.245  0.492  0.247  1.0
  Cl  Cl21  1  0.758  0.758  0.517  1.0
  Cl  Cl22  1  0.508  0.755  0.753  1.0
  Cl  Cl23  1  0.755  0.508  0.753  1.0
[/CIF]
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