The material structure described by KNiAlF6 crystallizes in the orthorhombic Imma space group. K(1) is bonded to one F(2) and four equivalent F(3) atoms to form distorted KF5 square pyramids that share corners with four equivalent Al(1)F6 octahedra and corners with six equivalent Ni(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 63-71°. Ni(1) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form NiF6 octahedra that share corners with two equivalent Ni(1)F6 octahedra, corners with four equivalent Al(1)F6 octahedra, and corners with six equivalent K(1)F5 square pyramids. The corner-sharing octahedral tilt angles range from 44-53°. Al(1) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form AlF6 octahedra that share corners with two equivalent Al(1)F6 octahedra, corners with four equivalent Ni(1)F6 octahedra, and corners with four equivalent K(1)F5 square pyramids. The corner-sharing octahedral tilt angles range from 32-44°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Al(1) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one K(1) and two equivalent Ni(1) atoms. In the third F site, F(3) is bonded in a 2-coordinate geometry to one K(1), one Ni(1), and one Al(1) atom. is represented by the CIF card [CIF]
data_KAlNiF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.121
_cell_length_b   7.121
_cell_length_c   7.121
_cell_angle_alpha   120.282
_cell_angle_beta   119.826
_cell_angle_gamma   89.906
_symmetry_Int_Tables_number   1
_cell_volume   255.164
_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
  K  K0  1  0.618  0.868  0.750  1.0
  K  K1  1  0.382  0.132  0.250  1.0
  Al  Al2  1  0.000  0.500  0.000  1.0
  Al  Al3  1  0.000  0.000  0.500  1.0
  Ni  Ni4  1  0.500  0.500  0.000  1.0
  Ni  Ni5  1  0.000  0.500  0.500  1.0
  F  F6  1  0.051  0.801  0.250  1.0
  F  F7  1  0.662  0.412  0.250  1.0
  F  F8  1  0.060  0.838  0.642  1.0
  F  F9  1  0.697  0.418  0.858  1.0
  F  F10  1  0.697  0.838  0.278  1.0
  F  F11  1  0.060  0.418  0.222  1.0
  F  F12  1  0.949  0.199  0.750  1.0
  F  F13  1  0.338  0.588  0.750  1.0
  F  F14  1  0.940  0.162  0.358  1.0
  F  F15  1  0.303  0.582  0.142  1.0
  F  F16  1  0.303  0.162  0.722  1.0
  F  F17  1  0.940  0.582  0.778  1.0
[/CIF]
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The material structure described by KNiAlF6 crystallizes in the orthorhombic Imma space group. K(1) is bonded to one F(2) and four equivalent F(3) atoms to form distorted KF5 square pyramids that share corners with four equivalent Al(1)F6 octahedra and corners with six equivalent Ni(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 63-71°. Ni(1) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form NiF6 octahedra that share corners with two equivalent Ni(1)F6 octahedra, corners with four equivalent Al(1)F6 octahedra, and corners with six equivalent K(1)F5 square pyramids. The corner-sharing octahedral tilt angles range from 44-53°. Al(1) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form AlF6 octahedra that share corners with two equivalent Al(1)F6 octahedra, corners with four equivalent Ni(1)F6 octahedra, and corners with four equivalent K(1)F5 square pyramids. The corner-sharing octahedral tilt angles range from 32-44°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Al(1) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one K(1) and two equivalent Ni(1) atoms. In the third F site, F(3) is bonded in a 2-coordinate geometry to one K(1), one Ni(1), and one Al(1) atom. is represented by the CIF card [CIF]
data_KAlNiF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.121
_cell_length_b   7.121
_cell_length_c   7.121
_cell_angle_alpha   120.282
_cell_angle_beta   119.826
_cell_angle_gamma   89.906
_symmetry_Int_Tables_number   1
_cell_volume   255.164
_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
  K  K0  1  0.618  0.868  0.750  1.0
  K  K1  1  0.382  0.132  0.250  1.0
  Al  Al2  1  0.000  0.500  0.000  1.0
  Al  Al3  1  0.000  0.000  0.500  1.0
  Ni  Ni4  1  0.500  0.500  0.000  1.0
  Ni  Ni5  1  0.000  0.500  0.500  1.0
  F  F6  1  0.051  0.801  0.250  1.0
  F  F7  1  0.662  0.412  0.250  1.0
  F  F8  1  0.060  0.838  0.642  1.0
  F  F9  1  0.697  0.418  0.858  1.0
  F  F10  1  0.697  0.838  0.278  1.0
  F  F11  1  0.060  0.418  0.222  1.0
  F  F12  1  0.949  0.199  0.750  1.0
  F  F13  1  0.338  0.588  0.750  1.0
  F  F14  1  0.940  0.162  0.358  1.0
  F  F15  1  0.303  0.582  0.142  1.0
  F  F16  1  0.303  0.162  0.722  1.0
  F  F17  1  0.940  0.582  0.778  1.0
[/CIF]
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