The compound described by CsLi3I4 crystallizes in the monoclinic Pm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a body-centered cubic geometry to two equivalent I(1), two equivalent I(2), two equivalent I(3), and two equivalent I(7) atoms. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to two equivalent I(1), two equivalent I(2), and two equivalent I(5) atoms. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one I(2), one I(3), and two equivalent I(4) atoms to form corner-sharing LiI4 tetrahedra. In the second Li site, Li(2) is bonded to one I(3), one I(5), and two equivalent I(6) atoms to form corner-sharing LiI4 tetrahedra. In the third Li site, Li(3) is bonded to one I(4), one I(8), and two equivalent I(5) atoms to form corner-sharing LiI4 tetrahedra. In the fourth Li site, Li(4) is bonded to one I(4), one I(6), and two equivalent I(7) atoms to form corner-sharing LiI4 tetrahedra. In the fifth Li site, Li(5) is bonded to one I(6), one I(8), and two equivalent I(1) atoms to form corner-sharing LiI4 tetrahedra. In the sixth Li site, Li(6) is bonded to one I(2), one I(7), and two equivalent I(8) atoms to form corner-sharing LiI4 tetrahedra. There are eight inequivalent I sites. In the first I site, I(1) is bonded in a distorted water-like geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Li(5) atoms. In the second I site, I(2) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), one Li(1), and one Li(6) atom. In the third I site, I(3) is bonded in a distorted water-like geometry to two equivalent Cs(1), one Li(1), and one Li(2) atom. In the fourth I site, I(4) is bonded to one Li(3), one Li(4), and two equivalent Li(1) atoms to form corner-sharing ILi4 tetrahedra. In the fifth I site, I(5) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs(2), one Li(2), and two equivalent Li(3) atoms. In the sixth I site, I(6) is bonded to one Li(4), one Li(5), and two equivalent Li(2) atoms to form corner-sharing ILi4 tetrahedra. In the seventh I site, I(7) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs(1), one Li(6), and two equivalent Li(4) atoms. In the eighth I site, I(8) is bonded to one Li(3), one Li(5), and two equivalent Li(6) atoms to form corner-sharing ILi4 tetrahedra. is represented by the CIF card [CIF]
data_CsLi3I4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.642
_cell_length_b   11.069
_cell_length_c   11.578
_cell_angle_alpha   86.808
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   593.994
_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  0.500  0.868  0.153  1.0
  Cs  Cs1  1  0.500  0.420  0.300  1.0
  Li  Li2  1  0.000  0.010  0.444  1.0
  Li  Li3  1  0.000  0.641  0.611  1.0
  Li  Li4  1  0.500  0.290  0.664  1.0
  Li  Li5  1  0.500  0.927  0.769  1.0
  Li  Li6  1  0.500  0.545  0.938  1.0
  Li  Li7  1  0.000  0.190  0.990  1.0
  I  I8  1  0.000  0.585  0.068  1.0
  I  I9  1  0.000  0.147  0.230  1.0
  I  I10  1  0.000  0.767  0.402  1.0
  I  I11  1  0.500  0.066  0.565  1.0
  I  I12  1  0.000  0.396  0.571  1.0
  I  I13  1  0.500  0.683  0.734  1.0
  I  I14  1  0.000  0.967  0.894  1.0
  I  I15  1  0.500  0.300  0.904  1.0
[/CIF]
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The compound described by CsLi3I4 crystallizes in the monoclinic Pm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a body-centered cubic geometry to two equivalent I(1), two equivalent I(2), two equivalent I(3), and two equivalent I(7) atoms. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to two equivalent I(1), two equivalent I(2), and two equivalent I(5) atoms. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one I(2), one I(3), and two equivalent I(4) atoms to form corner-sharing LiI4 tetrahedra. In the second Li site, Li(2) is bonded to one I(3), one I(5), and two equivalent I(6) atoms to form corner-sharing LiI4 tetrahedra. In the third Li site, Li(3) is bonded to one I(4), one I(8), and two equivalent I(5) atoms to form corner-sharing LiI4 tetrahedra. In the fourth Li site, Li(4) is bonded to one I(4), one I(6), and two equivalent I(7) atoms to form corner-sharing LiI4 tetrahedra. In the fifth Li site, Li(5) is bonded to one I(6), one I(8), and two equivalent I(1) atoms to form corner-sharing LiI4 tetrahedra. In the sixth Li site, Li(6) is bonded to one I(2), one I(7), and two equivalent I(8) atoms to form corner-sharing LiI4 tetrahedra. There are eight inequivalent I sites. In the first I site, I(1) is bonded in a distorted water-like geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Li(5) atoms. In the second I site, I(2) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), one Li(1), and one Li(6) atom. In the third I site, I(3) is bonded in a distorted water-like geometry to two equivalent Cs(1), one Li(1), and one Li(2) atom. In the fourth I site, I(4) is bonded to one Li(3), one Li(4), and two equivalent Li(1) atoms to form corner-sharing ILi4 tetrahedra. In the fifth I site, I(5) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs(2), one Li(2), and two equivalent Li(3) atoms. In the sixth I site, I(6) is bonded to one Li(4), one Li(5), and two equivalent Li(2) atoms to form corner-sharing ILi4 tetrahedra. In the seventh I site, I(7) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs(1), one Li(6), and two equivalent Li(4) atoms. In the eighth I site, I(8) is bonded to one Li(3), one Li(5), and two equivalent Li(6) atoms to form corner-sharing ILi4 tetrahedra. is represented by the CIF card [CIF]
data_CsLi3I4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.642
_cell_length_b   11.069
_cell_length_c   11.578
_cell_angle_alpha   86.808
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   593.994
_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  0.500  0.868  0.153  1.0
  Cs  Cs1  1  0.500  0.420  0.300  1.0
  Li  Li2  1  0.000  0.010  0.444  1.0
  Li  Li3  1  0.000  0.641  0.611  1.0
  Li  Li4  1  0.500  0.290  0.664  1.0
  Li  Li5  1  0.500  0.927  0.769  1.0
  Li  Li6  1  0.500  0.545  0.938  1.0
  Li  Li7  1  0.000  0.190  0.990  1.0
  I  I8  1  0.000  0.585  0.068  1.0
  I  I9  1  0.000  0.147  0.230  1.0
  I  I10  1  0.000  0.767  0.402  1.0
  I  I11  1  0.500  0.066  0.565  1.0
  I  I12  1  0.000  0.396  0.571  1.0
  I  I13  1  0.500  0.683  0.734  1.0
  I  I14  1  0.000  0.967  0.894  1.0
  I  I15  1  0.500  0.300  0.904  1.0
[/CIF]
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