The structure described by CsCoCl3 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded to four equivalent Cl(2) and eight equivalent Cl(1) atoms to form CsCl12 cuboctahedra that share corners with six equivalent Cs(1)Cl12 cuboctahedra, corners with six equivalent Co(1)Cl6 octahedra, faces with eight equivalent Cs(1)Cl12 cuboctahedra, and faces with six equivalent Co(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 15-16°. Co(1) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form CoCl6 octahedra that share corners with six equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, and faces with two equivalent Co(1)Cl6 octahedra. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to four equivalent Cs(1) and two equivalent Co(1) atoms to form a mixture of distorted corner, edge, and face-sharing ClCs4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-74°. In the second Cl site, Cl(2) is bonded to four equivalent Cs(1) and two equivalent Co(1) atoms to form a mixture of distorted corner, edge, and face-sharing ClCs4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-74°. is represented by the CIF file [CIF]
data_CsCoCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.257
_cell_length_b   7.257
_cell_length_c   5.988
_cell_angle_alpha   90.005
_cell_angle_beta   89.995
_cell_angle_gamma   120.007
_symmetry_Int_Tables_number   1
_cell_volume   273.033
_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  0.667  0.333  0.250  1.0
  Cs  Cs1  1  0.333  0.667  0.750  1.0
  Co  Co2  1  0.000  0.000  0.000  1.0
  Co  Co3  1  0.000  0.000  0.500  1.0
  Cl  Cl4  1  0.845  0.694  0.750  1.0
  Cl  Cl5  1  0.845  0.155  0.750  1.0
  Cl  Cl6  1  0.155  0.845  0.250  1.0
  Cl  Cl7  1  0.694  0.845  0.250  1.0
  Cl  Cl8  1  0.306  0.155  0.750  1.0
  Cl  Cl9  1  0.155  0.306  0.250  1.0
[/CIF]
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The structure described by CsCoCl3 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded to four equivalent Cl(2) and eight equivalent Cl(1) atoms to form CsCl12 cuboctahedra that share corners with six equivalent Cs(1)Cl12 cuboctahedra, corners with six equivalent Co(1)Cl6 octahedra, faces with eight equivalent Cs(1)Cl12 cuboctahedra, and faces with six equivalent Co(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 15-16°. Co(1) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form CoCl6 octahedra that share corners with six equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, and faces with two equivalent Co(1)Cl6 octahedra. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to four equivalent Cs(1) and two equivalent Co(1) atoms to form a mixture of distorted corner, edge, and face-sharing ClCs4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-74°. In the second Cl site, Cl(2) is bonded to four equivalent Cs(1) and two equivalent Co(1) atoms to form a mixture of distorted corner, edge, and face-sharing ClCs4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-74°. is represented by the CIF file [CIF]
data_CsCoCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.257
_cell_length_b   7.257
_cell_length_c   5.988
_cell_angle_alpha   90.005
_cell_angle_beta   89.995
_cell_angle_gamma   120.007
_symmetry_Int_Tables_number   1
_cell_volume   273.033
_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  0.667  0.333  0.250  1.0
  Cs  Cs1  1  0.333  0.667  0.750  1.0
  Co  Co2  1  0.000  0.000  0.000  1.0
  Co  Co3  1  0.000  0.000  0.500  1.0
  Cl  Cl4  1  0.845  0.694  0.750  1.0
  Cl  Cl5  1  0.845  0.155  0.750  1.0
  Cl  Cl6  1  0.155  0.845  0.250  1.0
  Cl  Cl7  1  0.694  0.845  0.250  1.0
  Cl  Cl8  1  0.306  0.155  0.750  1.0
  Cl  Cl9  1  0.155  0.306  0.250  1.0
[/CIF]
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