The compound described by Cs2LiF3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form CsF6 octahedra that share corners with two equivalent Cs(2)F8 hexagonal bipyramids, corners with two equivalent Cs(1)F6 octahedra, corners with two equivalent Li(1)F4 tetrahedra, edges with five equivalent Cs(2)F8 hexagonal bipyramids, edges with six equivalent Cs(1)F6 octahedra, and  an edgeedge with one Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. In the second Cs site, Cs(2) is bonded to two equivalent F(1), two equivalent F(3), and four equivalent F(2) atoms to form distorted CsF8 hexagonal bipyramids that share corners with six equivalent Cs(2)F8 hexagonal bipyramids, corners with two equivalent Cs(1)F6 octahedra, edges with two equivalent Cs(2)F8 hexagonal bipyramids, edges with five equivalent Cs(1)F6 octahedra, edges with six equivalent Li(1)F4 tetrahedra, and faces with two equivalent Cs(2)F8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 3°. Li(1) is bonded to two equivalent F(1) and two equivalent F(2) atoms to form LiF4 tetrahedra that share corners with two equivalent Cs(1)F6 octahedra, corners with four equivalent Li(1)F4 tetrahedra, edges with six equivalent Cs(2)F8 hexagonal bipyramids, and  an edgeedge with one Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Li(1) atoms. In the second F site, F(2) is bonded in a linear geometry to four equivalent Cs(2) and two equivalent Li(1) atoms. In the third F site, F(3) is bonded to two equivalent Cs(2) and four equivalent Cs(1) atoms to form a mixture of edge and corner-sharing FCs6 octahedra. The corner-sharing octahedral tilt angles are 3°. is represented by the CIF file [CIF]
data_Cs2LiF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.049
_cell_length_b   11.049
_cell_length_c   6.192
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   159.836
_symmetry_Int_Tables_number   1
_cell_volume   260.563
_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  0.798  0.202  0.750  1.0
  Cs  Cs1  1  0.202  0.798  0.250  1.0
  Cs  Cs2  1  0.416  0.584  0.250  1.0
  Cs  Cs3  1  0.584  0.416  0.750  1.0
  Li  Li4  1  0.953  0.047  0.750  1.0
  Li  Li5  1  0.047  0.953  0.250  1.0
  F  F6  1  0.591  0.409  0.250  1.0
  F  F7  1  0.000  0.000  0.000  1.0
  F  F8  1  0.198  0.802  0.750  1.0
  F  F9  1  0.409  0.591  0.750  1.0
  F  F10  1  0.000  0.000  0.500  1.0
  F  F11  1  0.802  0.198  0.250  1.0
[/CIF]
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The compound described by Cs2LiF3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form CsF6 octahedra that share corners with two equivalent Cs(2)F8 hexagonal bipyramids, corners with two equivalent Cs(1)F6 octahedra, corners with two equivalent Li(1)F4 tetrahedra, edges with five equivalent Cs(2)F8 hexagonal bipyramids, edges with six equivalent Cs(1)F6 octahedra, and  an edgeedge with one Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. In the second Cs site, Cs(2) is bonded to two equivalent F(1), two equivalent F(3), and four equivalent F(2) atoms to form distorted CsF8 hexagonal bipyramids that share corners with six equivalent Cs(2)F8 hexagonal bipyramids, corners with two equivalent Cs(1)F6 octahedra, edges with two equivalent Cs(2)F8 hexagonal bipyramids, edges with five equivalent Cs(1)F6 octahedra, edges with six equivalent Li(1)F4 tetrahedra, and faces with two equivalent Cs(2)F8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 3°. Li(1) is bonded to two equivalent F(1) and two equivalent F(2) atoms to form LiF4 tetrahedra that share corners with two equivalent Cs(1)F6 octahedra, corners with four equivalent Li(1)F4 tetrahedra, edges with six equivalent Cs(2)F8 hexagonal bipyramids, and  an edgeedge with one Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Li(1) atoms. In the second F site, F(2) is bonded in a linear geometry to four equivalent Cs(2) and two equivalent Li(1) atoms. In the third F site, F(3) is bonded to two equivalent Cs(2) and four equivalent Cs(1) atoms to form a mixture of edge and corner-sharing FCs6 octahedra. The corner-sharing octahedral tilt angles are 3°. is represented by the CIF file [CIF]
data_Cs2LiF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.049
_cell_length_b   11.049
_cell_length_c   6.192
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   159.836
_symmetry_Int_Tables_number   1
_cell_volume   260.563
_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  0.798  0.202  0.750  1.0
  Cs  Cs1  1  0.202  0.798  0.250  1.0
  Cs  Cs2  1  0.416  0.584  0.250  1.0
  Cs  Cs3  1  0.584  0.416  0.750  1.0
  Li  Li4  1  0.953  0.047  0.750  1.0
  Li  Li5  1  0.047  0.953  0.250  1.0
  F  F6  1  0.591  0.409  0.250  1.0
  F  F7  1  0.000  0.000  0.000  1.0
  F  F8  1  0.198  0.802  0.750  1.0
  F  F9  1  0.409  0.591  0.750  1.0
  F  F10  1  0.000  0.000  0.500  1.0
  F  F11  1  0.802  0.198  0.250  1.0
[/CIF]
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