The material structure described by CsLi3Cl4 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded in a 4-coordinate geometry to four equivalent Cl(1) atoms. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one Cl(1) and four equivalent Cl(2) atoms to form a mixture of distorted edge and corner-sharing LiCl5 trigonal bipyramids. In the second Li site, Li(2) is bonded to one Cl(1), two equivalent Cl(3), and two equivalent Cl(4) atoms to form a mixture of edge and corner-sharing LiCl5 trigonal bipyramids. In the third Li site, Li(3) is bonded to two equivalent Cl(4) and three equivalent Cl(3) atoms to form a mixture of distorted edge and corner-sharing LiCl5 trigonal bipyramids. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to four equivalent Cs(1), one Li(1), and one Li(2) atom to form distorted ClCs4Li2 octahedra that share corners with four equivalent Cl(1)Cs4Li2 octahedra, corners with two equivalent Cl(3)Li5 trigonal bipyramids, and edges with four equivalent Cl(1)Cs4Li2 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Cl site, Cl(2) is bonded in a 4-coordinate geometry to four equivalent Li(1) atoms. In the third Cl site, Cl(3) is bonded to two equivalent Li(2) and three equivalent Li(3) atoms to form distorted ClLi5 trigonal bipyramids that share corners with two equivalent Cl(1)Cs4Li2 octahedra, corners with four equivalent Cl(3)Li5 trigonal bipyramids, and edges with two equivalent Cl(3)Li5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 75°. In the fourth Cl site, Cl(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(2) and two equivalent Li(3) atoms. is represented by the CIF card [CIF]
data_CsLi3Cl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.670
_cell_length_b   15.670
_cell_length_c   5.078
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   162.456
_symmetry_Int_Tables_number   1
_cell_volume   375.823
_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  0.652  0.348  0.750  1.0
  Cs  Cs1  1  0.348  0.652  0.250  1.0
  Li  Li2  1  0.775  0.225  0.750  1.0
  Li  Li3  1  0.068  0.932  0.250  1.0
  Li  Li4  1  0.531  0.469  0.750  1.0
  Li  Li5  1  0.225  0.775  0.250  1.0
  Li  Li6  1  0.469  0.531  0.250  1.0
  Li  Li7  1  0.932  0.068  0.750  1.0
  Cl  Cl8  1  0.852  0.148  0.750  1.0
  Cl  Cl9  1  0.752  0.248  0.250  1.0
  Cl  Cl10  1  0.546  0.454  0.250  1.0
  Cl  Cl11  1  0.454  0.546  0.750  1.0
  Cl  Cl12  1  0.055  0.945  0.750  1.0
  Cl  Cl13  1  0.148  0.852  0.250  1.0
  Cl  Cl14  1  0.248  0.752  0.750  1.0
  Cl  Cl15  1  0.945  0.055  0.250  1.0
[/CIF]
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The material structure described by CsLi3Cl4 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded in a 4-coordinate geometry to four equivalent Cl(1) atoms. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one Cl(1) and four equivalent Cl(2) atoms to form a mixture of distorted edge and corner-sharing LiCl5 trigonal bipyramids. In the second Li site, Li(2) is bonded to one Cl(1), two equivalent Cl(3), and two equivalent Cl(4) atoms to form a mixture of edge and corner-sharing LiCl5 trigonal bipyramids. In the third Li site, Li(3) is bonded to two equivalent Cl(4) and three equivalent Cl(3) atoms to form a mixture of distorted edge and corner-sharing LiCl5 trigonal bipyramids. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to four equivalent Cs(1), one Li(1), and one Li(2) atom to form distorted ClCs4Li2 octahedra that share corners with four equivalent Cl(1)Cs4Li2 octahedra, corners with two equivalent Cl(3)Li5 trigonal bipyramids, and edges with four equivalent Cl(1)Cs4Li2 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Cl site, Cl(2) is bonded in a 4-coordinate geometry to four equivalent Li(1) atoms. In the third Cl site, Cl(3) is bonded to two equivalent Li(2) and three equivalent Li(3) atoms to form distorted ClLi5 trigonal bipyramids that share corners with two equivalent Cl(1)Cs4Li2 octahedra, corners with four equivalent Cl(3)Li5 trigonal bipyramids, and edges with two equivalent Cl(3)Li5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 75°. In the fourth Cl site, Cl(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(2) and two equivalent Li(3) atoms. is represented by the CIF card [CIF]
data_CsLi3Cl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.670
_cell_length_b   15.670
_cell_length_c   5.078
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   162.456
_symmetry_Int_Tables_number   1
_cell_volume   375.823
_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  0.652  0.348  0.750  1.0
  Cs  Cs1  1  0.348  0.652  0.250  1.0
  Li  Li2  1  0.775  0.225  0.750  1.0
  Li  Li3  1  0.068  0.932  0.250  1.0
  Li  Li4  1  0.531  0.469  0.750  1.0
  Li  Li5  1  0.225  0.775  0.250  1.0
  Li  Li6  1  0.469  0.531  0.250  1.0
  Li  Li7  1  0.932  0.068  0.750  1.0
  Cl  Cl8  1  0.852  0.148  0.750  1.0
  Cl  Cl9  1  0.752  0.248  0.250  1.0
  Cl  Cl10  1  0.546  0.454  0.250  1.0
  Cl  Cl11  1  0.454  0.546  0.750  1.0
  Cl  Cl12  1  0.055  0.945  0.750  1.0
  Cl  Cl13  1  0.148  0.852  0.250  1.0
  Cl  Cl14  1  0.248  0.752  0.750  1.0
  Cl  Cl15  1  0.945  0.055  0.250  1.0
[/CIF]
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