The material described by CsNi2F6 crystallizes in the orthorhombic Imma space group. Cs(1) is bonded to one F(2), one F(3), and four equivalent F(1) atoms to form CsF6 octahedra that share corners with six equivalent Ni(1)F6 octahedra and corners with six equivalent Ni(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 66-70°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form NiF6 octahedra that share corners with two equivalent Ni(1)F6 octahedra, corners with four equivalent Ni(2)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-69°. In the second Ni site, Ni(2) is bonded to two equivalent F(3) and four equivalent F(1) atoms to form NiF6 octahedra that share corners with two equivalent Ni(2)F6 octahedra, corners with four equivalent Ni(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-70°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to one Cs(1), one Ni(1), and one Ni(2) atom. In the second F site, F(2) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Ni(1) atoms. In the third F site, F(3) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Ni(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsNi2F6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.266
_cell_length_b   7.266
_cell_length_c   7.266
_cell_angle_alpha   120.587
_cell_angle_beta   117.938
_cell_angle_gamma   91.298
_symmetry_Int_Tables_number   1
_cell_volume   274.042
_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
  Cs  Cs0  1  0.378  0.628  0.750  1.0
  Cs  Cs1  1  0.622  0.372  0.250  1.0
  Ni  Ni2  1  0.500  0.000  0.500  1.0
  Ni  Ni3  1  0.000  0.000  0.000  1.0
  Ni  Ni4  1  0.000  0.000  0.500  1.0
  Ni  Ni5  1  0.000  0.500  0.000  1.0
  F  F6  1  0.674  0.308  0.738  1.0
  F  F7  1  0.070  0.308  0.134  1.0
  F  F8  1  0.326  0.064  0.634  1.0
  F  F9  1  0.326  0.692  0.262  1.0
  F  F10  1  0.321  0.071  0.250  1.0
  F  F11  1  0.923  0.673  0.250  1.0
  F  F12  1  0.674  0.936  0.366  1.0
  F  F13  1  0.930  0.064  0.238  1.0
  F  F14  1  0.930  0.692  0.866  1.0
  F  F15  1  0.077  0.327  0.750  1.0
  F  F16  1  0.070  0.936  0.762  1.0
  F  F17  1  0.679  0.929  0.750  1.0
[/CIF]
.
The material described by CsNi2F6 crystallizes in the orthorhombic Imma space group. Cs(1) is bonded to one F(2), one F(3), and four equivalent F(1) atoms to form CsF6 octahedra that share corners with six equivalent Ni(1)F6 octahedra and corners with six equivalent Ni(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 66-70°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form NiF6 octahedra that share corners with two equivalent Ni(1)F6 octahedra, corners with four equivalent Ni(2)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-69°. In the second Ni site, Ni(2) is bonded to two equivalent F(3) and four equivalent F(1) atoms to form NiF6 octahedra that share corners with two equivalent Ni(2)F6 octahedra, corners with four equivalent Ni(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-70°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to one Cs(1), one Ni(1), and one Ni(2) atom. In the second F site, F(2) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Ni(1) atoms. In the third F site, F(3) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Ni(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsNi2F6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.266
_cell_length_b   7.266
_cell_length_c   7.266
_cell_angle_alpha   120.587
_cell_angle_beta   117.938
_cell_angle_gamma   91.298
_symmetry_Int_Tables_number   1
_cell_volume   274.042
_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
  Cs  Cs0  1  0.378  0.628  0.750  1.0
  Cs  Cs1  1  0.622  0.372  0.250  1.0
  Ni  Ni2  1  0.500  0.000  0.500  1.0
  Ni  Ni3  1  0.000  0.000  0.000  1.0
  Ni  Ni4  1  0.000  0.000  0.500  1.0
  Ni  Ni5  1  0.000  0.500  0.000  1.0
  F  F6  1  0.674  0.308  0.738  1.0
  F  F7  1  0.070  0.308  0.134  1.0
  F  F8  1  0.326  0.064  0.634  1.0
  F  F9  1  0.326  0.692  0.262  1.0
  F  F10  1  0.321  0.071  0.250  1.0
  F  F11  1  0.923  0.673  0.250  1.0
  F  F12  1  0.674  0.936  0.366  1.0
  F  F13  1  0.930  0.064  0.238  1.0
  F  F14  1  0.930  0.692  0.866  1.0
  F  F15  1  0.077  0.327  0.750  1.0
  F  F16  1  0.070  0.936  0.762  1.0
  F  F17  1  0.679  0.929  0.750  1.0
[/CIF]
.