The material structure described by Ni15Cl16 crystallizes in the cubic Im-3m space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form a mixture of corner and edge-sharing NiCl6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second Ni site, Ni(2) is bonded to two equivalent Cl(1) and four equivalent Cl(3) atoms to form a mixture of corner and edge-sharing NiCl6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent Cl sites. In the first Cl site, Cl(3) is bonded to two equivalent Ni(2) and four equivalent Ni(1) atoms to form ClNi6 octahedra that share corners with two equivalent Cl(3)Ni6 octahedra, corners with four equivalent Cl(1)Ni5 square pyramids, edges with four equivalent Cl(2)Ni6 octahedra, edges with four equivalent Cl(3)Ni6 octahedra, and edges with four equivalent Cl(1)Ni5 square pyramids. The corner-sharing octahedra are not tilted. In the second Cl site, Cl(1) is bonded to one Ni(2) and four equivalent Ni(1) atoms to form ClNi5 square pyramids that share corners with four equivalent Cl(3)Ni6 octahedra, corners with five equivalent Cl(1)Ni5 square pyramids, edges with four equivalent Cl(2)Ni6 octahedra, and edges with four equivalent Cl(3)Ni6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the third Cl site, Cl(2) is bonded to six equivalent Ni(1) atoms to form ClNi6 octahedra that share corners with six equivalent Cl(2)Ni6 octahedra, edges with six equivalent Cl(3)Ni6 octahedra, and edges with six equivalent Cl(1)Ni5 square pyramids. The corner-sharing octahedral tilt angles are 3°. is represented by the CIF file [CIF]
data_Ni15Cl16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.571
_cell_length_b   8.571
_cell_length_c   8.571
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   484.636
_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  0.245  0.755  0.000  1.0
  Ni  Ni1  1  0.500  0.500  0.000  1.0
  Ni  Ni2  1  0.491  0.245  0.245  1.0
  Ni  Ni3  1  0.755  0.000  0.245  1.0
  Ni  Ni4  1  0.000  0.755  0.245  1.0
  Ni  Ni5  1  0.000  0.500  0.500  1.0
  Ni  Ni6  1  0.245  0.491  0.245  1.0
  Ni  Ni7  1  0.245  0.245  0.491  1.0
  Ni  Ni8  1  0.500  0.000  0.500  1.0
  Ni  Ni9  1  0.509  0.755  0.755  1.0
  Ni  Ni10  1  0.755  0.755  0.509  1.0
  Ni  Ni11  1  0.755  0.509  0.755  1.0
  Ni  Ni12  1  0.000  0.245  0.755  1.0
  Ni  Ni13  1  0.245  0.000  0.755  1.0
  Ni  Ni14  1  0.755  0.245  0.000  1.0
  Cl  Cl15  1  0.737  0.737  0.000  1.0
  Cl  Cl16  1  0.000  0.500  0.000  1.0
  Cl  Cl17  1  0.000  0.263  0.263  1.0
  Cl  Cl18  1  0.263  0.263  0.000  1.0
  Cl  Cl19  1  0.263  0.000  0.263  1.0
  Cl  Cl20  1  0.500  0.750  0.250  1.0
  Cl  Cl21  1  0.500  0.500  0.500  1.0
  Cl  Cl22  1  0.750  0.500  0.250  1.0
  Cl  Cl23  1  0.750  0.250  0.500  1.0
  Cl  Cl24  1  0.000  0.000  0.500  1.0
  Cl  Cl25  1  0.000  0.737  0.737  1.0
  Cl  Cl26  1  0.250  0.750  0.500  1.0
  Cl  Cl27  1  0.250  0.500  0.750  1.0
  Cl  Cl28  1  0.500  0.250  0.750  1.0
  Cl  Cl29  1  0.500  0.000  0.000  1.0
  Cl  Cl30  1  0.737  0.000  0.737  1.0
[/CIF]
.
The material structure described by Ni15Cl16 crystallizes in the cubic Im-3m space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form a mixture of corner and edge-sharing NiCl6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second Ni site, Ni(2) is bonded to two equivalent Cl(1) and four equivalent Cl(3) atoms to form a mixture of corner and edge-sharing NiCl6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent Cl sites. In the first Cl site, Cl(3) is bonded to two equivalent Ni(2) and four equivalent Ni(1) atoms to form ClNi6 octahedra that share corners with two equivalent Cl(3)Ni6 octahedra, corners with four equivalent Cl(1)Ni5 square pyramids, edges with four equivalent Cl(2)Ni6 octahedra, edges with four equivalent Cl(3)Ni6 octahedra, and edges with four equivalent Cl(1)Ni5 square pyramids. The corner-sharing octahedra are not tilted. In the second Cl site, Cl(1) is bonded to one Ni(2) and four equivalent Ni(1) atoms to form ClNi5 square pyramids that share corners with four equivalent Cl(3)Ni6 octahedra, corners with five equivalent Cl(1)Ni5 square pyramids, edges with four equivalent Cl(2)Ni6 octahedra, and edges with four equivalent Cl(3)Ni6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the third Cl site, Cl(2) is bonded to six equivalent Ni(1) atoms to form ClNi6 octahedra that share corners with six equivalent Cl(2)Ni6 octahedra, edges with six equivalent Cl(3)Ni6 octahedra, and edges with six equivalent Cl(1)Ni5 square pyramids. The corner-sharing octahedral tilt angles are 3°. is represented by the CIF file [CIF]
data_Ni15Cl16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.571
_cell_length_b   8.571
_cell_length_c   8.571
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   484.636
_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  0.245  0.755  0.000  1.0
  Ni  Ni1  1  0.500  0.500  0.000  1.0
  Ni  Ni2  1  0.491  0.245  0.245  1.0
  Ni  Ni3  1  0.755  0.000  0.245  1.0
  Ni  Ni4  1  0.000  0.755  0.245  1.0
  Ni  Ni5  1  0.000  0.500  0.500  1.0
  Ni  Ni6  1  0.245  0.491  0.245  1.0
  Ni  Ni7  1  0.245  0.245  0.491  1.0
  Ni  Ni8  1  0.500  0.000  0.500  1.0
  Ni  Ni9  1  0.509  0.755  0.755  1.0
  Ni  Ni10  1  0.755  0.755  0.509  1.0
  Ni  Ni11  1  0.755  0.509  0.755  1.0
  Ni  Ni12  1  0.000  0.245  0.755  1.0
  Ni  Ni13  1  0.245  0.000  0.755  1.0
  Ni  Ni14  1  0.755  0.245  0.000  1.0
  Cl  Cl15  1  0.737  0.737  0.000  1.0
  Cl  Cl16  1  0.000  0.500  0.000  1.0
  Cl  Cl17  1  0.000  0.263  0.263  1.0
  Cl  Cl18  1  0.263  0.263  0.000  1.0
  Cl  Cl19  1  0.263  0.000  0.263  1.0
  Cl  Cl20  1  0.500  0.750  0.250  1.0
  Cl  Cl21  1  0.500  0.500  0.500  1.0
  Cl  Cl22  1  0.750  0.500  0.250  1.0
  Cl  Cl23  1  0.750  0.250  0.500  1.0
  Cl  Cl24  1  0.000  0.000  0.500  1.0
  Cl  Cl25  1  0.000  0.737  0.737  1.0
  Cl  Cl26  1  0.250  0.750  0.500  1.0
  Cl  Cl27  1  0.250  0.500  0.750  1.0
  Cl  Cl28  1  0.500  0.250  0.750  1.0
  Cl  Cl29  1  0.500  0.000  0.000  1.0
  Cl  Cl30  1  0.737  0.000  0.737  1.0
[/CIF]
.