The crystal structure described by Ca2Ni2SF6 crystallizes in the cubic Fd-3m space group. Ca(1) is bonded to two equivalent S(1) and six equivalent F(1) atoms to form CaS2F6 hexagonal bipyramids that share edges with six equivalent Ca(1)S2F6 hexagonal bipyramids and edges with six equivalent Ni(1)F6 octahedra. Ni(1) is bonded to six equivalent F(1) atoms to form NiF6 octahedra that share corners with six equivalent Ni(1)F6 octahedra and edges with six equivalent Ca(1)S2F6 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. S(1) is bonded to four equivalent Ca(1) atoms to form corner-sharing SCa4 tetrahedra. F(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Ni(1) atoms. is represented by the CIF card [CIF]
data_Ca2Ni2SF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.827
_cell_length_b   7.827
_cell_length_c   7.827
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   339.116
_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
  Ca  Ca0  1  0.375  0.375  0.375  1.0
  Ca  Ca1  1  0.375  0.375  0.875  1.0
  Ca  Ca2  1  0.375  0.875  0.375  1.0
  Ca  Ca3  1  0.875  0.375  0.375  1.0
  Ni  Ni4  1  0.875  0.875  0.875  1.0
  Ni  Ni5  1  0.875  0.875  0.375  1.0
  Ni  Ni6  1  0.875  0.375  0.875  1.0
  Ni  Ni7  1  0.375  0.875  0.875  1.0
  S  S8  1  0.250  0.250  0.250  1.0
  S  S9  1  0.500  0.500  0.500  1.0
  F  F10  1  0.553  0.947  0.947  1.0
  F  F11  1  0.947  0.553  0.947  1.0
  F  F12  1  0.947  0.947  0.553  1.0
  F  F13  1  0.947  0.553  0.553  1.0
  F  F14  1  0.553  0.947  0.553  1.0
  F  F15  1  0.553  0.553  0.947  1.0
  F  F16  1  0.197  0.803  0.803  1.0
  F  F17  1  0.803  0.197  0.803  1.0
  F  F18  1  0.803  0.803  0.197  1.0
  F  F19  1  0.803  0.197  0.197  1.0
  F  F20  1  0.197  0.803  0.197  1.0
  F  F21  1  0.197  0.197  0.803  1.0
[/CIF]
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The crystal structure described by Ca2Ni2SF6 crystallizes in the cubic Fd-3m space group. Ca(1) is bonded to two equivalent S(1) and six equivalent F(1) atoms to form CaS2F6 hexagonal bipyramids that share edges with six equivalent Ca(1)S2F6 hexagonal bipyramids and edges with six equivalent Ni(1)F6 octahedra. Ni(1) is bonded to six equivalent F(1) atoms to form NiF6 octahedra that share corners with six equivalent Ni(1)F6 octahedra and edges with six equivalent Ca(1)S2F6 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. S(1) is bonded to four equivalent Ca(1) atoms to form corner-sharing SCa4 tetrahedra. F(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Ni(1) atoms. is represented by the CIF card [CIF]
data_Ca2Ni2SF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.827
_cell_length_b   7.827
_cell_length_c   7.827
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   339.116
_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
  Ca  Ca0  1  0.375  0.375  0.375  1.0
  Ca  Ca1  1  0.375  0.375  0.875  1.0
  Ca  Ca2  1  0.375  0.875  0.375  1.0
  Ca  Ca3  1  0.875  0.375  0.375  1.0
  Ni  Ni4  1  0.875  0.875  0.875  1.0
  Ni  Ni5  1  0.875  0.875  0.375  1.0
  Ni  Ni6  1  0.875  0.375  0.875  1.0
  Ni  Ni7  1  0.375  0.875  0.875  1.0
  S  S8  1  0.250  0.250  0.250  1.0
  S  S9  1  0.500  0.500  0.500  1.0
  F  F10  1  0.553  0.947  0.947  1.0
  F  F11  1  0.947  0.553  0.947  1.0
  F  F12  1  0.947  0.947  0.553  1.0
  F  F13  1  0.947  0.553  0.553  1.0
  F  F14  1  0.553  0.947  0.553  1.0
  F  F15  1  0.553  0.553  0.947  1.0
  F  F16  1  0.197  0.803  0.803  1.0
  F  F17  1  0.803  0.197  0.803  1.0
  F  F18  1  0.803  0.803  0.197  1.0
  F  F19  1  0.803  0.197  0.197  1.0
  F  F20  1  0.197  0.803  0.197  1.0
  F  F21  1  0.197  0.197  0.803  1.0
[/CIF]
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