The material described by Ni5Cl6 crystallizes in the monoclinic C2/m space group. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form a mixture of edge and corner-sharing NiCl6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the second Ni site, Ni(2) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form a mixture of edge and corner-sharing NiCl6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the third Ni site, Ni(3) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form a mixture of edge and corner-sharing NiCl6 octahedra. The corner-sharing octahedral tilt angles range from 5-13°. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to one Ni(1), two equivalent Ni(2), and two equivalent Ni(3) atoms to form a mixture of edge and corner-sharing ClNi5 square pyramids. In the second Cl site, Cl(2) is bonded to one Ni(1), two equivalent Ni(2), and two equivalent Ni(3) atoms to form a mixture of edge and corner-sharing ClNi5 square pyramids. is represented by the CIF file [CIF]
data_Ni5Cl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.036
_cell_length_b   6.036
_cell_length_c   6.217
_cell_angle_alpha   79.295
_cell_angle_beta   79.295
_cell_angle_gamma   117.731
_symmetry_Int_Tables_number   1
_cell_volume   187.102
_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
  Ni  Ni0  1  0.000  0.000  0.000  1.0
  Ni  Ni1  1  0.667  0.333  0.000  1.0
  Ni  Ni2  1  0.828  0.172  0.500  1.0
  Ni  Ni3  1  0.172  0.828  0.500  1.0
  Ni  Ni4  1  0.333  0.667  0.000  1.0
  Cl  Cl5  1  0.385  0.037  0.743  1.0
  Cl  Cl6  1  0.740  0.740  0.784  1.0
  Cl  Cl7  1  0.037  0.385  0.743  1.0
  Cl  Cl8  1  0.615  0.963  0.257  1.0
  Cl  Cl9  1  0.260  0.260  0.216  1.0
  Cl  Cl10  1  0.963  0.615  0.257  1.0
[/CIF]
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The material described by Ni5Cl6 crystallizes in the monoclinic C2/m space group. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form a mixture of edge and corner-sharing NiCl6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the second Ni site, Ni(2) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form a mixture of edge and corner-sharing NiCl6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the third Ni site, Ni(3) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form a mixture of edge and corner-sharing NiCl6 octahedra. The corner-sharing octahedral tilt angles range from 5-13°. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to one Ni(1), two equivalent Ni(2), and two equivalent Ni(3) atoms to form a mixture of edge and corner-sharing ClNi5 square pyramids. In the second Cl site, Cl(2) is bonded to one Ni(1), two equivalent Ni(2), and two equivalent Ni(3) atoms to form a mixture of edge and corner-sharing ClNi5 square pyramids. is represented by the CIF file [CIF]
data_Ni5Cl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.036
_cell_length_b   6.036
_cell_length_c   6.217
_cell_angle_alpha   79.295
_cell_angle_beta   79.295
_cell_angle_gamma   117.731
_symmetry_Int_Tables_number   1
_cell_volume   187.102
_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
  Ni  Ni0  1  0.000  0.000  0.000  1.0
  Ni  Ni1  1  0.667  0.333  0.000  1.0
  Ni  Ni2  1  0.828  0.172  0.500  1.0
  Ni  Ni3  1  0.172  0.828  0.500  1.0
  Ni  Ni4  1  0.333  0.667  0.000  1.0
  Cl  Cl5  1  0.385  0.037  0.743  1.0
  Cl  Cl6  1  0.740  0.740  0.784  1.0
  Cl  Cl7  1  0.037  0.385  0.743  1.0
  Cl  Cl8  1  0.615  0.963  0.257  1.0
  Cl  Cl9  1  0.260  0.260  0.216  1.0
  Cl  Cl10  1  0.963  0.615  0.257  1.0
[/CIF]
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