The material structure described by Li6NiCl8 crystallizes in the cubic Fm-3m space group. Li(1) is bonded to two equivalent Cl(1) and four equivalent Cl(2) atoms to form LiCl6 octahedra that share corners with six equivalent Li(1)Cl6 octahedra, edges with two equivalent Ni(1)Cl6 octahedra, and edges with eight equivalent Li(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. Ni(1) is bonded to six equivalent Cl(2) atoms to form NiCl6 octahedra that share edges with twelve equivalent Li(1)Cl6 octahedra. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to six equivalent Li(1) atoms to form ClLi6 octahedra that share corners with six equivalent Cl(1)Li6 octahedra and edges with twelve equivalent Cl(2)Li4Ni square pyramids. The corner-sharing octahedra are not tilted. In the second Cl site, Cl(2) is bonded to four equivalent Li(1) and one Ni(1) atom to form ClLi4Ni square pyramids that share corners with nine equivalent Cl(2)Li4Ni square pyramids, edges with four equivalent Cl(1)Li6 octahedra, and edges with four equivalent Cl(2)Li4Ni square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6NiCl8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.176
_cell_length_b   7.176
_cell_length_c   7.176
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   261.254
_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  0.500  0.000  0.000  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Li  Li2  1  0.000  0.500  0.000  1.0
  Li  Li3  1  0.500  0.000  0.500  1.0
  Li  Li4  1  0.000  0.000  0.500  1.0
  Li  Li5  1  0.500  0.500  0.000  1.0
  Ni  Ni6  1  0.000  0.000  0.000  1.0
  Cl  Cl7  1  0.250  0.250  0.250  1.0
  Cl  Cl8  1  0.750  0.750  0.750  1.0
  Cl  Cl9  1  0.762  0.238  0.238  1.0
  Cl  Cl10  1  0.238  0.762  0.762  1.0
  Cl  Cl11  1  0.238  0.762  0.238  1.0
  Cl  Cl12  1  0.762  0.238  0.762  1.0
  Cl  Cl13  1  0.238  0.238  0.762  1.0
  Cl  Cl14  1  0.762  0.762  0.238  1.0
[/CIF]
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The material structure described by Li6NiCl8 crystallizes in the cubic Fm-3m space group. Li(1) is bonded to two equivalent Cl(1) and four equivalent Cl(2) atoms to form LiCl6 octahedra that share corners with six equivalent Li(1)Cl6 octahedra, edges with two equivalent Ni(1)Cl6 octahedra, and edges with eight equivalent Li(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. Ni(1) is bonded to six equivalent Cl(2) atoms to form NiCl6 octahedra that share edges with twelve equivalent Li(1)Cl6 octahedra. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to six equivalent Li(1) atoms to form ClLi6 octahedra that share corners with six equivalent Cl(1)Li6 octahedra and edges with twelve equivalent Cl(2)Li4Ni square pyramids. The corner-sharing octahedra are not tilted. In the second Cl site, Cl(2) is bonded to four equivalent Li(1) and one Ni(1) atom to form ClLi4Ni square pyramids that share corners with nine equivalent Cl(2)Li4Ni square pyramids, edges with four equivalent Cl(1)Li6 octahedra, and edges with four equivalent Cl(2)Li4Ni square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6NiCl8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.176
_cell_length_b   7.176
_cell_length_c   7.176
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   261.254
_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  0.500  0.000  0.000  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Li  Li2  1  0.000  0.500  0.000  1.0
  Li  Li3  1  0.500  0.000  0.500  1.0
  Li  Li4  1  0.000  0.000  0.500  1.0
  Li  Li5  1  0.500  0.500  0.000  1.0
  Ni  Ni6  1  0.000  0.000  0.000  1.0
  Cl  Cl7  1  0.250  0.250  0.250  1.0
  Cl  Cl8  1  0.750  0.750  0.750  1.0
  Cl  Cl9  1  0.762  0.238  0.238  1.0
  Cl  Cl10  1  0.238  0.762  0.762  1.0
  Cl  Cl11  1  0.238  0.762  0.238  1.0
  Cl  Cl12  1  0.762  0.238  0.762  1.0
  Cl  Cl13  1  0.238  0.238  0.762  1.0
  Cl  Cl14  1  0.762  0.762  0.238  1.0
[/CIF]
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