The material structure described by Cs3ZnCl5 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to two equivalent Cl(2) and six equivalent Cl(1) atoms. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to two equivalent Cl(2) and eight equivalent Cl(1) atoms. Zn(1) is bonded in a tetrahedral geometry to four equivalent Cl(1) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 6-coordinate geometry to two equivalent Cs(2), three equivalent Cs(1), and one Zn(1) atom. In the second Cl site, Cl(2) is bonded to two equivalent Cs(2) and four equivalent Cs(1) atoms to form corner-sharing ClCs6 octahedra. The corner-sharing octahedral tilt angles range from 0-38°. is represented by the CIF card [CIF]
data_Cs3ZnCl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.263
_cell_length_b   9.263
_cell_length_c   9.772
_cell_angle_alpha   118.292
_cell_angle_beta   118.292
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   622.292
_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  0.163  0.663  0.000  1.0
  Cs  Cs1  1  0.663  0.837  0.000  1.0
  Cs  Cs2  1  0.750  0.750  0.500  1.0
  Cs  Cs3  1  0.837  0.337  0.000  1.0
  Cs  Cs4  1  0.250  0.250  0.500  1.0
  Cs  Cs5  1  0.337  0.163  0.000  1.0
  Zn  Zn6  1  0.750  0.250  0.500  1.0
  Zn  Zn7  1  0.250  0.750  0.500  1.0
  Cl  Cl8  1  0.702  0.482  0.684  1.0
  Cl  Cl9  1  0.982  0.202  0.684  1.0
  Cl  Cl10  1  0.298  0.518  0.316  1.0
  Cl  Cl11  1  0.500  0.500  0.000  1.0
  Cl  Cl12  1  0.202  0.702  0.684  1.0
  Cl  Cl13  1  0.798  0.298  0.316  1.0
  Cl  Cl14  1  0.482  0.982  0.684  1.0
  Cl  Cl15  1  0.018  0.798  0.316  1.0
  Cl  Cl16  1  0.518  0.018  0.316  1.0
  Cl  Cl17  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by Cs3ZnCl5 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to two equivalent Cl(2) and six equivalent Cl(1) atoms. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to two equivalent Cl(2) and eight equivalent Cl(1) atoms. Zn(1) is bonded in a tetrahedral geometry to four equivalent Cl(1) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 6-coordinate geometry to two equivalent Cs(2), three equivalent Cs(1), and one Zn(1) atom. In the second Cl site, Cl(2) is bonded to two equivalent Cs(2) and four equivalent Cs(1) atoms to form corner-sharing ClCs6 octahedra. The corner-sharing octahedral tilt angles range from 0-38°. is represented by the CIF card [CIF]
data_Cs3ZnCl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.263
_cell_length_b   9.263
_cell_length_c   9.772
_cell_angle_alpha   118.292
_cell_angle_beta   118.292
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   622.292
_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  0.163  0.663  0.000  1.0
  Cs  Cs1  1  0.663  0.837  0.000  1.0
  Cs  Cs2  1  0.750  0.750  0.500  1.0
  Cs  Cs3  1  0.837  0.337  0.000  1.0
  Cs  Cs4  1  0.250  0.250  0.500  1.0
  Cs  Cs5  1  0.337  0.163  0.000  1.0
  Zn  Zn6  1  0.750  0.250  0.500  1.0
  Zn  Zn7  1  0.250  0.750  0.500  1.0
  Cl  Cl8  1  0.702  0.482  0.684  1.0
  Cl  Cl9  1  0.982  0.202  0.684  1.0
  Cl  Cl10  1  0.298  0.518  0.316  1.0
  Cl  Cl11  1  0.500  0.500  0.000  1.0
  Cl  Cl12  1  0.202  0.702  0.684  1.0
  Cl  Cl13  1  0.798  0.298  0.316  1.0
  Cl  Cl14  1  0.482  0.982  0.684  1.0
  Cl  Cl15  1  0.018  0.798  0.316  1.0
  Cl  Cl16  1  0.518  0.018  0.316  1.0
  Cl  Cl17  1  0.000  0.000  0.000  1.0
[/CIF]
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