The compound described by CsLi3F4 crystallizes in the monoclinic C2/m space group. Cs(1) is bonded in a 2-coordinate geometry to two equivalent F(3) atoms. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(3), two equivalent F(1), and two equivalent F(2) atoms to form a mixture of distorted corner and edge-sharing LiF5 trigonal bipyramids. In the second Li site, Li(2) is bonded to one F(3), two equivalent F(1), and two equivalent F(2) atoms to form a mixture of distorted corner, edge, and face-sharing LiF5 trigonal bipyramids. In the third Li site, Li(3) is bonded to one F(3) and four equivalent F(2) atoms to form a mixture of distorted corner, edge, and face-sharing LiF5 trigonal bipyramids. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1) and two equivalent Li(2) atoms. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), and two equivalent Li(3) atoms. In the third F site, F(3) is bonded in a 3-coordinate geometry to two equivalent Cs(1), one Li(1), one Li(2), and one Li(3) atom. is represented by the CIF file [CIF]
data_CsLi3F4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.896
_cell_length_b   5.896
_cell_length_c   7.982
_cell_angle_alpha   70.898
_cell_angle_beta   70.898
_cell_angle_gamma   57.284
_symmetry_Int_Tables_number   1
_cell_volume   216.657
_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
  Cs  Cs0  1  0.332  0.332  0.268  1.0
  Cs  Cs1  1  0.668  0.668  0.732  1.0
  Li  Li2  1  0.001  0.001  0.690  1.0
  Li  Li3  1  0.608  0.608  0.328  1.0
  Li  Li4  1  0.999  0.999  0.310  1.0
  Li  Li5  1  0.392  0.392  0.672  1.0
  Li  Li6  1  0.795  0.795  0.037  1.0
  Li  Li7  1  0.205  0.205  0.963  1.0
  F  F8  1  0.750  0.250  0.500  1.0
  F  F9  1  0.130  0.629  0.865  1.0
  F  F10  1  0.250  0.750  0.500  1.0
  F  F11  1  0.811  0.811  0.278  1.0
  F  F12  1  0.371  0.870  0.135  1.0
  F  F13  1  0.189  0.189  0.722  1.0
  F  F14  1  0.629  0.130  0.865  1.0
  F  F15  1  0.870  0.371  0.135  1.0
[/CIF]
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The compound described by CsLi3F4 crystallizes in the monoclinic C2/m space group. Cs(1) is bonded in a 2-coordinate geometry to two equivalent F(3) atoms. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(3), two equivalent F(1), and two equivalent F(2) atoms to form a mixture of distorted corner and edge-sharing LiF5 trigonal bipyramids. In the second Li site, Li(2) is bonded to one F(3), two equivalent F(1), and two equivalent F(2) atoms to form a mixture of distorted corner, edge, and face-sharing LiF5 trigonal bipyramids. In the third Li site, Li(3) is bonded to one F(3) and four equivalent F(2) atoms to form a mixture of distorted corner, edge, and face-sharing LiF5 trigonal bipyramids. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1) and two equivalent Li(2) atoms. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), and two equivalent Li(3) atoms. In the third F site, F(3) is bonded in a 3-coordinate geometry to two equivalent Cs(1), one Li(1), one Li(2), and one Li(3) atom. is represented by the CIF file [CIF]
data_CsLi3F4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.896
_cell_length_b   5.896
_cell_length_c   7.982
_cell_angle_alpha   70.898
_cell_angle_beta   70.898
_cell_angle_gamma   57.284
_symmetry_Int_Tables_number   1
_cell_volume   216.657
_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
  Cs  Cs0  1  0.332  0.332  0.268  1.0
  Cs  Cs1  1  0.668  0.668  0.732  1.0
  Li  Li2  1  0.001  0.001  0.690  1.0
  Li  Li3  1  0.608  0.608  0.328  1.0
  Li  Li4  1  0.999  0.999  0.310  1.0
  Li  Li5  1  0.392  0.392  0.672  1.0
  Li  Li6  1  0.795  0.795  0.037  1.0
  Li  Li7  1  0.205  0.205  0.963  1.0
  F  F8  1  0.750  0.250  0.500  1.0
  F  F9  1  0.130  0.629  0.865  1.0
  F  F10  1  0.250  0.750  0.500  1.0
  F  F11  1  0.811  0.811  0.278  1.0
  F  F12  1  0.371  0.870  0.135  1.0
  F  F13  1  0.189  0.189  0.722  1.0
  F  F14  1  0.629  0.130  0.865  1.0
  F  F15  1  0.870  0.371  0.135  1.0
[/CIF]
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