The material described by Cs2LiCr3F12 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 CsF6 octahedra that share corners with three equivalent Li(1)F6 octahedra and corners with nine equivalent Cr(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 66-71°. 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 Cr(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-71°. Cr(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form CrF6 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with four equivalent Cr(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 41-70°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent Cr(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 Cr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2LiCr3F12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.455
_cell_length_b   7.455
_cell_length_c   7.455
_cell_angle_alpha   59.253
_cell_angle_beta   59.253
_cell_angle_gamma   59.253
_symmetry_Int_Tables_number   1
_cell_volume   287.932
_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  0.369  0.369  0.369  1.0
  Cs  Cs1  1  0.631  0.631  0.631  1.0
  Li  Li2  1  0.000  0.000  0.000  1.0
  Cr  Cr3  1  0.500  0.000  0.000  1.0
  Cr  Cr4  1  0.000  0.000  0.500  1.0
  Cr  Cr5  1  0.000  0.500  0.000  1.0
  F  F6  1  0.928  0.316  0.316  1.0
  F  F7  1  0.335  0.930  0.930  1.0
  F  F8  1  0.316  0.316  0.928  1.0
  F  F9  1  0.930  0.930  0.335  1.0
  F  F10  1  0.930  0.335  0.930  1.0
  F  F11  1  0.316  0.928  0.316  1.0
  F  F12  1  0.072  0.684  0.684  1.0
  F  F13  1  0.665  0.070  0.070  1.0
  F  F14  1  0.684  0.684  0.072  1.0
  F  F15  1  0.070  0.070  0.665  1.0
  F  F16  1  0.070  0.665  0.070  1.0
  F  F17  1  0.684  0.072  0.684  1.0
[/CIF]
.
The material described by Cs2LiCr3F12 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 CsF6 octahedra that share corners with three equivalent Li(1)F6 octahedra and corners with nine equivalent Cr(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 66-71°. 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 Cr(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-71°. Cr(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form CrF6 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with four equivalent Cr(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 41-70°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent Cr(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 Cr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2LiCr3F12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.455
_cell_length_b   7.455
_cell_length_c   7.455
_cell_angle_alpha   59.253
_cell_angle_beta   59.253
_cell_angle_gamma   59.253
_symmetry_Int_Tables_number   1
_cell_volume   287.932
_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  0.369  0.369  0.369  1.0
  Cs  Cs1  1  0.631  0.631  0.631  1.0
  Li  Li2  1  0.000  0.000  0.000  1.0
  Cr  Cr3  1  0.500  0.000  0.000  1.0
  Cr  Cr4  1  0.000  0.000  0.500  1.0
  Cr  Cr5  1  0.000  0.500  0.000  1.0
  F  F6  1  0.928  0.316  0.316  1.0
  F  F7  1  0.335  0.930  0.930  1.0
  F  F8  1  0.316  0.316  0.928  1.0
  F  F9  1  0.930  0.930  0.335  1.0
  F  F10  1  0.930  0.335  0.930  1.0
  F  F11  1  0.316  0.928  0.316  1.0
  F  F12  1  0.072  0.684  0.684  1.0
  F  F13  1  0.665  0.070  0.070  1.0
  F  F14  1  0.684  0.684  0.072  1.0
  F  F15  1  0.070  0.070  0.665  1.0
  F  F16  1  0.070  0.665  0.070  1.0
  F  F17  1  0.684  0.072  0.684  1.0
[/CIF]
.