The structure described by K2LiAlF6 crystallizes in the trigonal R-3m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 12-coordinate geometry to three equivalent F(2) and nine equivalent F(1) atoms. In the second K site, K(2) is bonded to three equivalent F(1) and nine equivalent F(2) atoms to form KF12 cuboctahedra that share corners with six equivalent K(2)F12 cuboctahedra, corners with three equivalent Li(1)F6 octahedra, faces with three equivalent K(2)F12 cuboctahedra,  a faceface with one Al(2)F6 octahedra, faces with three equivalent Li(1)F6 octahedra, and faces with three equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles are 3°. Li(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form distorted LiF6 octahedra that share corners with three equivalent K(2)F12 cuboctahedra, corners with three equivalent Al(2)F6 octahedra, faces with three equivalent K(2)F12 cuboctahedra, and  a faceface with one Al(1)F6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to six equivalent F(2) atoms to form AlF6 octahedra that share faces with six equivalent K(2)F12 cuboctahedra and faces with two equivalent Li(1)F6 octahedra. In the second Al site, Al(2) is bonded to six equivalent F(1) atoms to form AlF6 octahedra that share corners with six equivalent Li(1)F6 octahedra and faces with two equivalent K(2)F12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted linear geometry to one K(2), three equivalent K(1), one Li(1), and one Al(2) atom. In the second F site, F(2) is bonded in a 6-coordinate geometry to one K(1), three equivalent K(2), one Li(1), and one Al(1) atom. is represented by the CIF card [CIF]
data_K2LiAlF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.636
_cell_length_b   9.636
_cell_length_c   9.636
_cell_angle_alpha   33.521
_cell_angle_beta   33.521
_cell_angle_gamma   33.521
_symmetry_Int_Tables_number   1
_cell_volume   243.027
_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  0.719  0.719  0.719  1.0
  K  K1  1  0.281  0.281  0.281  1.0
  K  K2  1  0.872  0.872  0.872  1.0
  K  K3  1  0.128  0.128  0.128  1.0
  Li  Li4  1  0.597  0.597  0.597  1.0
  Li  Li5  1  0.403  0.403  0.403  1.0
  Al  Al6  1  0.500  0.500  0.500  1.0
  Al  Al7  1  1.000  0.000  0.000  1.0
  F  F8  1  0.193  0.193  0.729  1.0
  F  F9  1  0.193  0.729  0.193  1.0
  F  F10  1  0.729  0.193  0.193  1.0
  F  F11  1  0.271  0.807  0.807  1.0
  F  F12  1  0.610  0.161  0.610  1.0
  F  F13  1  0.610  0.610  0.161  1.0
  F  F14  1  0.161  0.610  0.610  1.0
  F  F15  1  0.839  0.390  0.390  1.0
  F  F16  1  0.390  0.839  0.390  1.0
  F  F17  1  0.390  0.390  0.839  1.0
  F  F18  1  0.807  0.271  0.807  1.0
  F  F19  1  0.807  0.807  0.271  1.0
[/CIF]
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The structure described by K2LiAlF6 crystallizes in the trigonal R-3m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 12-coordinate geometry to three equivalent F(2) and nine equivalent F(1) atoms. In the second K site, K(2) is bonded to three equivalent F(1) and nine equivalent F(2) atoms to form KF12 cuboctahedra that share corners with six equivalent K(2)F12 cuboctahedra, corners with three equivalent Li(1)F6 octahedra, faces with three equivalent K(2)F12 cuboctahedra,  a faceface with one Al(2)F6 octahedra, faces with three equivalent Li(1)F6 octahedra, and faces with three equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles are 3°. Li(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form distorted LiF6 octahedra that share corners with three equivalent K(2)F12 cuboctahedra, corners with three equivalent Al(2)F6 octahedra, faces with three equivalent K(2)F12 cuboctahedra, and  a faceface with one Al(1)F6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to six equivalent F(2) atoms to form AlF6 octahedra that share faces with six equivalent K(2)F12 cuboctahedra and faces with two equivalent Li(1)F6 octahedra. In the second Al site, Al(2) is bonded to six equivalent F(1) atoms to form AlF6 octahedra that share corners with six equivalent Li(1)F6 octahedra and faces with two equivalent K(2)F12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted linear geometry to one K(2), three equivalent K(1), one Li(1), and one Al(2) atom. In the second F site, F(2) is bonded in a 6-coordinate geometry to one K(1), three equivalent K(2), one Li(1), and one Al(1) atom. is represented by the CIF card [CIF]
data_K2LiAlF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.636
_cell_length_b   9.636
_cell_length_c   9.636
_cell_angle_alpha   33.521
_cell_angle_beta   33.521
_cell_angle_gamma   33.521
_symmetry_Int_Tables_number   1
_cell_volume   243.027
_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  0.719  0.719  0.719  1.0
  K  K1  1  0.281  0.281  0.281  1.0
  K  K2  1  0.872  0.872  0.872  1.0
  K  K3  1  0.128  0.128  0.128  1.0
  Li  Li4  1  0.597  0.597  0.597  1.0
  Li  Li5  1  0.403  0.403  0.403  1.0
  Al  Al6  1  0.500  0.500  0.500  1.0
  Al  Al7  1  1.000  0.000  0.000  1.0
  F  F8  1  0.193  0.193  0.729  1.0
  F  F9  1  0.193  0.729  0.193  1.0
  F  F10  1  0.729  0.193  0.193  1.0
  F  F11  1  0.271  0.807  0.807  1.0
  F  F12  1  0.610  0.161  0.610  1.0
  F  F13  1  0.610  0.610  0.161  1.0
  F  F14  1  0.161  0.610  0.610  1.0
  F  F15  1  0.839  0.390  0.390  1.0
  F  F16  1  0.390  0.839  0.390  1.0
  F  F17  1  0.390  0.390  0.839  1.0
  F  F18  1  0.807  0.271  0.807  1.0
  F  F19  1  0.807  0.807  0.271  1.0
[/CIF]
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