The compound described by Cs2LiAlF6 crystallizes in the trigonal P-3m1 space group. Cs(1) is bonded to twelve equivalent F(1) atoms to form distorted CsF12 cuboctahedra that share corners with six equivalent Cs(1)F12 cuboctahedra, corners with three equivalent Li(1)F6 octahedra, corners with three equivalent Al(1)F6 octahedra, faces with eight equivalent Cs(1)F12 cuboctahedra, faces with three equivalent Li(1)F6 octahedra, and faces with three equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 4-13°. Li(1) is bonded to six equivalent F(1) atoms to form distorted LiF6 octahedra that share corners with six equivalent Cs(1)F12 cuboctahedra, faces with six equivalent Cs(1)F12 cuboctahedra, and faces with two equivalent Al(1)F6 octahedra. Al(1) is bonded to six equivalent F(1) atoms to form AlF6 octahedra that share corners with six equivalent Cs(1)F12 cuboctahedra, faces with six equivalent Cs(1)F12 cuboctahedra, and faces with two equivalent Li(1)F6 octahedra. F(1) is bonded in a distorted L-shaped geometry to four equivalent Cs(1), one Li(1), and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2LiAlF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.298
_cell_length_b   6.298
_cell_length_c   5.103
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   175.296
_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
  Cs  Cs0  1  0.333  0.667  0.229  1.0
  Cs  Cs1  1  0.667  0.333  0.771  1.0
  Li  Li2  1  0.000  0.000  0.000  1.0
  Al  Al3  1  0.000  0.000  0.500  1.0
  F  F4  1  0.866  0.134  0.282  1.0
  F  F5  1  0.134  0.866  0.718  1.0
  F  F6  1  0.866  0.732  0.282  1.0
  F  F7  1  0.134  0.268  0.718  1.0
  F  F8  1  0.268  0.134  0.282  1.0
  F  F9  1  0.732  0.866  0.718  1.0
[/CIF]
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The compound described by Cs2LiAlF6 crystallizes in the trigonal P-3m1 space group. Cs(1) is bonded to twelve equivalent F(1) atoms to form distorted CsF12 cuboctahedra that share corners with six equivalent Cs(1)F12 cuboctahedra, corners with three equivalent Li(1)F6 octahedra, corners with three equivalent Al(1)F6 octahedra, faces with eight equivalent Cs(1)F12 cuboctahedra, faces with three equivalent Li(1)F6 octahedra, and faces with three equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 4-13°. Li(1) is bonded to six equivalent F(1) atoms to form distorted LiF6 octahedra that share corners with six equivalent Cs(1)F12 cuboctahedra, faces with six equivalent Cs(1)F12 cuboctahedra, and faces with two equivalent Al(1)F6 octahedra. Al(1) is bonded to six equivalent F(1) atoms to form AlF6 octahedra that share corners with six equivalent Cs(1)F12 cuboctahedra, faces with six equivalent Cs(1)F12 cuboctahedra, and faces with two equivalent Li(1)F6 octahedra. F(1) is bonded in a distorted L-shaped geometry to four equivalent Cs(1), one Li(1), and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2LiAlF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.298
_cell_length_b   6.298
_cell_length_c   5.103
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   175.296
_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
  Cs  Cs0  1  0.333  0.667  0.229  1.0
  Cs  Cs1  1  0.667  0.333  0.771  1.0
  Li  Li2  1  0.000  0.000  0.000  1.0
  Al  Al3  1  0.000  0.000  0.500  1.0
  F  F4  1  0.866  0.134  0.282  1.0
  F  F5  1  0.134  0.866  0.718  1.0
  F  F6  1  0.866  0.732  0.282  1.0
  F  F7  1  0.134  0.268  0.718  1.0
  F  F8  1  0.268  0.134  0.282  1.0
  F  F9  1  0.732  0.866  0.718  1.0
[/CIF]
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