The structure described by CsLi2F3 crystallizes in the tetragonal I4/mmm space group. Cs(1) is bonded in a distorted square co-planar geometry to four equivalent F(2) atoms. Li(1) is bonded to one F(2) and four equivalent F(1) atoms to form a mixture of distorted corner and edge-sharing LiF5 trigonal bipyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded to four equivalent Li(1) atoms to form distorted FLi4 trigonal pyramids that share corners with four equivalent F(2)Cs4Li2 octahedra, corners with four equivalent F(1)Li4 trigonal pyramids, and edges with four equivalent F(1)Li4 trigonal pyramids. The corner-sharing octahedral tilt angles are 73°. In the second F site, F(2) is bonded to four equivalent Cs(1) and two equivalent Li(1) atoms to form distorted FCs4Li2 octahedra that share corners with four equivalent F(2)Cs4Li2 octahedra, corners with eight equivalent F(1)Li4 trigonal pyramids, and edges with four equivalent F(2)Cs4Li2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_CsLi2F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.888
_cell_length_b   5.888
_cell_length_c   5.888
_cell_angle_alpha   139.700
_cell_angle_beta   139.700
_cell_angle_gamma   58.309
_symmetry_Int_Tables_number   1
_cell_volume   84.632
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.691  0.691  0.000  1.0
  Li  Li2  1  0.309  0.309  0.000  1.0
  F  F3  1  0.750  0.250  0.500  1.0
  F  F4  1  0.500  0.500  0.000  1.0
  F  F5  1  0.250  0.750  0.500  1.0
[/CIF]
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The structure described by CsLi2F3 crystallizes in the tetragonal I4/mmm space group. Cs(1) is bonded in a distorted square co-planar geometry to four equivalent F(2) atoms. Li(1) is bonded to one F(2) and four equivalent F(1) atoms to form a mixture of distorted corner and edge-sharing LiF5 trigonal bipyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded to four equivalent Li(1) atoms to form distorted FLi4 trigonal pyramids that share corners with four equivalent F(2)Cs4Li2 octahedra, corners with four equivalent F(1)Li4 trigonal pyramids, and edges with four equivalent F(1)Li4 trigonal pyramids. The corner-sharing octahedral tilt angles are 73°. In the second F site, F(2) is bonded to four equivalent Cs(1) and two equivalent Li(1) atoms to form distorted FCs4Li2 octahedra that share corners with four equivalent F(2)Cs4Li2 octahedra, corners with eight equivalent F(1)Li4 trigonal pyramids, and edges with four equivalent F(2)Cs4Li2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_CsLi2F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.888
_cell_length_b   5.888
_cell_length_c   5.888
_cell_angle_alpha   139.700
_cell_angle_beta   139.700
_cell_angle_gamma   58.309
_symmetry_Int_Tables_number   1
_cell_volume   84.632
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.691  0.691  0.000  1.0
  Li  Li2  1  0.309  0.309  0.000  1.0
  F  F3  1  0.750  0.250  0.500  1.0
  F  F4  1  0.500  0.500  0.000  1.0
  F  F5  1  0.250  0.750  0.500  1.0
[/CIF]
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