The material described by Ni3Cl4 crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Cl(1) and four equivalent Cl(2) atoms to form a mixture of corner and edge-sharing NiCl6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second Ni site, Ni(2) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form edge-sharing NiCl6 octahedra. There are two inequivalent Cl sites. In the first Cl site, Cl(2) is bonded to one Ni(2) and four equivalent Ni(1) atoms to form a mixture of corner and edge-sharing ClNi5 square pyramids. In the second Cl site, Cl(1) is bonded in a rectangular see-saw-like geometry to two equivalent Ni(1) and two equivalent Ni(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ni3Cl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.021
_cell_length_b   6.021
_cell_length_c   3.531
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   108.369
_symmetry_Int_Tables_number   1
_cell_volume   121.487
_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  0.500  0.000  0.500  1.0
  Ni  Ni1  1  0.000  0.500  0.500  1.0
  Ni  Ni2  1  0.500  0.500  0.000  1.0
  Cl  Cl3  1  0.734  0.734  0.500  1.0
  Cl  Cl4  1  0.266  0.266  0.500  1.0
  Cl  Cl5  1  0.751  0.249  0.000  1.0
  Cl  Cl6  1  0.249  0.751  0.000  1.0
[/CIF]
.
The material described by Ni3Cl4 crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Cl(1) and four equivalent Cl(2) atoms to form a mixture of corner and edge-sharing NiCl6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second Ni site, Ni(2) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form edge-sharing NiCl6 octahedra. There are two inequivalent Cl sites. In the first Cl site, Cl(2) is bonded to one Ni(2) and four equivalent Ni(1) atoms to form a mixture of corner and edge-sharing ClNi5 square pyramids. In the second Cl site, Cl(1) is bonded in a rectangular see-saw-like geometry to two equivalent Ni(1) and two equivalent Ni(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ni3Cl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.021
_cell_length_b   6.021
_cell_length_c   3.531
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   108.369
_symmetry_Int_Tables_number   1
_cell_volume   121.487
_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  0.500  0.000  0.500  1.0
  Ni  Ni1  1  0.000  0.500  0.500  1.0
  Ni  Ni2  1  0.500  0.500  0.000  1.0
  Cl  Cl3  1  0.734  0.734  0.500  1.0
  Cl  Cl4  1  0.266  0.266  0.500  1.0
  Cl  Cl5  1  0.751  0.249  0.000  1.0
  Cl  Cl6  1  0.249  0.751  0.000  1.0
[/CIF]
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