The crystal structure described by Ni3Cl4 crystallizes in the monoclinic C2/m space group. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Cl(3) and four equivalent Cl(2) atoms to form edge-sharing NiCl6 octahedra. In the second Ni site, Ni(2) is bonded to one Cl(2), one Cl(4), two equivalent Cl(1), and two equivalent Cl(3) atoms to form a mixture of edge and corner-sharing NiCl6 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the third Ni site, Ni(3) is bonded to three equivalent Cl(1) and three equivalent Cl(4) atoms to form a mixture of edge and corner-sharing NiCl6 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the fourth Ni site, Ni(4) is bonded to two equivalent Cl(2) and four equivalent Cl(3) atoms to form a mixture of edge and corner-sharing NiCl6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to two equivalent Ni(2) and three 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 in a rectangular see-saw-like geometry to one Ni(2), one Ni(4), and two equivalent Ni(1) atoms. In the third Cl site, Cl(3) is bonded to one Ni(1), two equivalent Ni(2), and two equivalent Ni(4) atoms to form a mixture of edge and corner-sharing ClNi5 square pyramids. In the fourth Cl site, Cl(4) is bonded in a rectangular see-saw-like geometry to one Ni(2) and three equivalent Ni(3) atoms. is represented by the CIF file [CIF]
data_Ni3Cl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.649
_cell_length_b   11.649
_cell_length_c   6.092
_cell_angle_alpha   86.283
_cell_angle_beta   86.283
_cell_angle_gamma   17.310
_symmetry_Int_Tables_number   1
_cell_volume   245.426
_cell_formula_units_Z   2
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  0.625  0.625  0.126  1.0
  Ni  Ni2  1  0.252  0.252  0.252  1.0
  Ni  Ni3  1  0.500  0.500  0.500  1.0
  Ni  Ni4  1  0.748  0.748  0.748  1.0
  Ni  Ni5  1  0.375  0.375  0.874  1.0
  Cl  Cl6  1  0.812  0.812  0.063  1.0
  Cl  Cl7  1  0.441  0.441  0.165  1.0
  Cl  Cl8  1  0.061  0.061  0.321  1.0
  Cl  Cl9  1  0.693  0.693  0.409  1.0
  Cl  Cl10  1  0.307  0.307  0.591  1.0
  Cl  Cl11  1  0.939  0.939  0.679  1.0
  Cl  Cl12  1  0.559  0.559  0.835  1.0
  Cl  Cl13  1  0.188  0.188  0.937  1.0
[/CIF]
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The crystal structure described by Ni3Cl4 crystallizes in the monoclinic C2/m space group. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Cl(3) and four equivalent Cl(2) atoms to form edge-sharing NiCl6 octahedra. In the second Ni site, Ni(2) is bonded to one Cl(2), one Cl(4), two equivalent Cl(1), and two equivalent Cl(3) atoms to form a mixture of edge and corner-sharing NiCl6 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the third Ni site, Ni(3) is bonded to three equivalent Cl(1) and three equivalent Cl(4) atoms to form a mixture of edge and corner-sharing NiCl6 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the fourth Ni site, Ni(4) is bonded to two equivalent Cl(2) and four equivalent Cl(3) atoms to form a mixture of edge and corner-sharing NiCl6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to two equivalent Ni(2) and three 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 in a rectangular see-saw-like geometry to one Ni(2), one Ni(4), and two equivalent Ni(1) atoms. In the third Cl site, Cl(3) is bonded to one Ni(1), two equivalent Ni(2), and two equivalent Ni(4) atoms to form a mixture of edge and corner-sharing ClNi5 square pyramids. In the fourth Cl site, Cl(4) is bonded in a rectangular see-saw-like geometry to one Ni(2) and three equivalent Ni(3) atoms. is represented by the CIF file [CIF]
data_Ni3Cl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.649
_cell_length_b   11.649
_cell_length_c   6.092
_cell_angle_alpha   86.283
_cell_angle_beta   86.283
_cell_angle_gamma   17.310
_symmetry_Int_Tables_number   1
_cell_volume   245.426
_cell_formula_units_Z   2
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  0.625  0.625  0.126  1.0
  Ni  Ni2  1  0.252  0.252  0.252  1.0
  Ni  Ni3  1  0.500  0.500  0.500  1.0
  Ni  Ni4  1  0.748  0.748  0.748  1.0
  Ni  Ni5  1  0.375  0.375  0.874  1.0
  Cl  Cl6  1  0.812  0.812  0.063  1.0
  Cl  Cl7  1  0.441  0.441  0.165  1.0
  Cl  Cl8  1  0.061  0.061  0.321  1.0
  Cl  Cl9  1  0.693  0.693  0.409  1.0
  Cl  Cl10  1  0.307  0.307  0.591  1.0
  Cl  Cl11  1  0.939  0.939  0.679  1.0
  Cl  Cl12  1  0.559  0.559  0.835  1.0
  Cl  Cl13  1  0.188  0.188  0.937  1.0
[/CIF]
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