The crystal structure described by Cs3CoCl5 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 10-coordinate geometry to two equivalent Cl(1) and eight equivalent Cl(2) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to two equivalent Cl(1) and six equivalent Cl(2) atoms. Co(1) is bonded in a tetrahedral geometry to four equivalent Cl(2) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to two equivalent Cs(1) and four equivalent Cs(2) atoms to form corner-sharing ClCs6 octahedra. The corner-sharing octahedral tilt angles range from 0-37°. In the second Cl site, Cl(2) is bonded in a 6-coordinate geometry to two equivalent Cs(1), three equivalent Cs(2), and one Co(1) atom. is represented by the CIF file [CIF]
data_Cs3CoCl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.768
_cell_length_b   9.768
_cell_length_c   9.768
_cell_angle_alpha   123.157
_cell_angle_beta   123.157
_cell_angle_gamma   84.614
_symmetry_Int_Tables_number   1
_cell_volume   624.556
_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  0.750  0.750  0.000  1.0
  Cs  Cs1  1  0.250  0.250  0.000  1.0
  Cs  Cs2  1  0.665  0.165  0.831  1.0
  Cs  Cs3  1  0.335  0.835  0.169  1.0
  Cs  Cs4  1  0.165  0.335  0.500  1.0
  Cs  Cs5  1  0.835  0.665  0.500  1.0
  Co  Co6  1  0.750  0.250  0.500  1.0
  Co  Co7  1  0.250  0.750  0.500  1.0
  Cl  Cl8  1  0.000  0.000  0.000  1.0
  Cl  Cl9  1  0.500  0.500  0.000  1.0
  Cl  Cl10  1  0.980  0.480  0.775  1.0
  Cl  Cl11  1  0.705  0.205  0.225  1.0
  Cl  Cl12  1  0.480  0.705  0.500  1.0
  Cl  Cl13  1  0.205  0.980  0.500  1.0
  Cl  Cl14  1  0.020  0.520  0.225  1.0
  Cl  Cl15  1  0.295  0.795  0.775  1.0
  Cl  Cl16  1  0.520  0.295  0.500  1.0
  Cl  Cl17  1  0.795  0.020  0.500  1.0
[/CIF]
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The crystal structure described by Cs3CoCl5 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 10-coordinate geometry to two equivalent Cl(1) and eight equivalent Cl(2) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to two equivalent Cl(1) and six equivalent Cl(2) atoms. Co(1) is bonded in a tetrahedral geometry to four equivalent Cl(2) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to two equivalent Cs(1) and four equivalent Cs(2) atoms to form corner-sharing ClCs6 octahedra. The corner-sharing octahedral tilt angles range from 0-37°. In the second Cl site, Cl(2) is bonded in a 6-coordinate geometry to two equivalent Cs(1), three equivalent Cs(2), and one Co(1) atom. is represented by the CIF file [CIF]
data_Cs3CoCl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.768
_cell_length_b   9.768
_cell_length_c   9.768
_cell_angle_alpha   123.157
_cell_angle_beta   123.157
_cell_angle_gamma   84.614
_symmetry_Int_Tables_number   1
_cell_volume   624.556
_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  0.750  0.750  0.000  1.0
  Cs  Cs1  1  0.250  0.250  0.000  1.0
  Cs  Cs2  1  0.665  0.165  0.831  1.0
  Cs  Cs3  1  0.335  0.835  0.169  1.0
  Cs  Cs4  1  0.165  0.335  0.500  1.0
  Cs  Cs5  1  0.835  0.665  0.500  1.0
  Co  Co6  1  0.750  0.250  0.500  1.0
  Co  Co7  1  0.250  0.750  0.500  1.0
  Cl  Cl8  1  0.000  0.000  0.000  1.0
  Cl  Cl9  1  0.500  0.500  0.000  1.0
  Cl  Cl10  1  0.980  0.480  0.775  1.0
  Cl  Cl11  1  0.705  0.205  0.225  1.0
  Cl  Cl12  1  0.480  0.705  0.500  1.0
  Cl  Cl13  1  0.205  0.980  0.500  1.0
  Cl  Cl14  1  0.020  0.520  0.225  1.0
  Cl  Cl15  1  0.295  0.795  0.775  1.0
  Cl  Cl16  1  0.520  0.295  0.500  1.0
  Cl  Cl17  1  0.795  0.020  0.500  1.0
[/CIF]
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