The compound described by Cs2LiAl3F12 crystallizes in the trigonal R-3m space group. Cs(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form distorted CsF6 octahedra that share corners with three equivalent Li(1)F6 octahedra and corners with nine equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 61-74°. Li(1) is bonded to six equivalent F(2) atoms to form LiF6 octahedra that share corners with six equivalent Cs(1)F6 octahedra and corners with six equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-74°. Al(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form AlF6 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with four equivalent Al(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 36-72°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Cs(1) and two equivalent Al(1) atoms. In the second F site, F(2) is bonded in a 2-coordinate geometry to one Cs(1), one Li(1), and one Al(1) atom. is represented by the CIF file [CIF]
data_Cs2LiAl3F12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.215
_cell_length_b   7.215
_cell_length_c   7.215
_cell_angle_alpha   58.872
_cell_angle_beta   58.872
_cell_angle_gamma   58.872
_symmetry_Int_Tables_number   1
_cell_volume   258.720
_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  0.627  0.627  0.627  1.0
  Cs  Cs1  1  0.373  0.373  0.373  1.0
  Li  Li2  1  0.000  0.000  0.000  1.0
  Al  Al3  1  0.500  0.000  0.000  1.0
  Al  Al4  1  0.000  0.500  0.000  1.0
  Al  Al5  1  0.000  0.000  0.500  1.0
  F  F6  1  0.930  0.307  0.307  1.0
  F  F7  1  0.072  0.072  0.651  1.0
  F  F8  1  0.072  0.651  0.072  1.0
  F  F9  1  0.928  0.349  0.928  1.0
  F  F10  1  0.928  0.928  0.349  1.0
  F  F11  1  0.651  0.072  0.072  1.0
  F  F12  1  0.307  0.307  0.930  1.0
  F  F13  1  0.307  0.930  0.307  1.0
  F  F14  1  0.693  0.070  0.693  1.0
  F  F15  1  0.070  0.693  0.693  1.0
  F  F16  1  0.693  0.693  0.070  1.0
  F  F17  1  0.349  0.928  0.928  1.0
[/CIF]
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The compound described by Cs2LiAl3F12 crystallizes in the trigonal R-3m space group. Cs(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form distorted CsF6 octahedra that share corners with three equivalent Li(1)F6 octahedra and corners with nine equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 61-74°. Li(1) is bonded to six equivalent F(2) atoms to form LiF6 octahedra that share corners with six equivalent Cs(1)F6 octahedra and corners with six equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-74°. Al(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form AlF6 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with four equivalent Al(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 36-72°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Cs(1) and two equivalent Al(1) atoms. In the second F site, F(2) is bonded in a 2-coordinate geometry to one Cs(1), one Li(1), and one Al(1) atom. is represented by the CIF file [CIF]
data_Cs2LiAl3F12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.215
_cell_length_b   7.215
_cell_length_c   7.215
_cell_angle_alpha   58.872
_cell_angle_beta   58.872
_cell_angle_gamma   58.872
_symmetry_Int_Tables_number   1
_cell_volume   258.720
_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  0.627  0.627  0.627  1.0
  Cs  Cs1  1  0.373  0.373  0.373  1.0
  Li  Li2  1  0.000  0.000  0.000  1.0
  Al  Al3  1  0.500  0.000  0.000  1.0
  Al  Al4  1  0.000  0.500  0.000  1.0
  Al  Al5  1  0.000  0.000  0.500  1.0
  F  F6  1  0.930  0.307  0.307  1.0
  F  F7  1  0.072  0.072  0.651  1.0
  F  F8  1  0.072  0.651  0.072  1.0
  F  F9  1  0.928  0.349  0.928  1.0
  F  F10  1  0.928  0.928  0.349  1.0
  F  F11  1  0.651  0.072  0.072  1.0
  F  F12  1  0.307  0.307  0.930  1.0
  F  F13  1  0.307  0.930  0.307  1.0
  F  F14  1  0.693  0.070  0.693  1.0
  F  F15  1  0.070  0.693  0.693  1.0
  F  F16  1  0.693  0.693  0.070  1.0
  F  F17  1  0.349  0.928  0.928  1.0
[/CIF]
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