The material structure described by CsAuCl3 crystallizes in the tetragonal I4/mmm space group. Cs(1) is bonded to four equivalent Cl(1) and eight equivalent Cl(2) atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, and faces with four equivalent Au(1)Cl6 octahedra. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded to two equivalent Cl(1) and four equivalent Cl(2) atoms to form AuCl6 octahedra that share faces with eight equivalent Cs(1)Cl12 cuboctahedra. In the second Au site, Au(2) is bonded in a square co-planar geometry to four equivalent Cl(2) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Au(1) atom. In the second Cl site, Cl(2) is bonded to four equivalent Cs(1), one Au(1), and one Au(2) atom to form a mixture of distorted face, corner, and edge-sharing ClCs4Au2 octahedra. The corner-sharing octahedral tilt angles range from 0-59°. is represented by the CIF card [CIF]
data_CsAuCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.465
_cell_length_b   7.465
_cell_length_c   7.616
_cell_angle_alpha   119.348
_cell_angle_beta   119.348
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   305.914
_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  0.250  0.500  1.0
  Cs  Cs1  1  0.250  0.750  0.500  1.0
  Au  Au2  1  0.500  0.500  0.000  1.0
  Au  Au3  1  0.000  0.000  0.000  1.0
  Cl  Cl4  1  0.290  0.290  0.580  1.0
  Cl  Cl5  1  0.710  0.710  0.420  1.0
  Cl  Cl6  1  0.779  0.779  0.000  1.0
  Cl  Cl7  1  0.221  0.779  0.000  1.0
  Cl  Cl8  1  0.221  0.221  0.000  1.0
  Cl  Cl9  1  0.779  0.221  0.000  1.0
[/CIF]
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The material structure described by CsAuCl3 crystallizes in the tetragonal I4/mmm space group. Cs(1) is bonded to four equivalent Cl(1) and eight equivalent Cl(2) atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, and faces with four equivalent Au(1)Cl6 octahedra. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded to two equivalent Cl(1) and four equivalent Cl(2) atoms to form AuCl6 octahedra that share faces with eight equivalent Cs(1)Cl12 cuboctahedra. In the second Au site, Au(2) is bonded in a square co-planar geometry to four equivalent Cl(2) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Au(1) atom. In the second Cl site, Cl(2) is bonded to four equivalent Cs(1), one Au(1), and one Au(2) atom to form a mixture of distorted face, corner, and edge-sharing ClCs4Au2 octahedra. The corner-sharing octahedral tilt angles range from 0-59°. is represented by the CIF card [CIF]
data_CsAuCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.465
_cell_length_b   7.465
_cell_length_c   7.616
_cell_angle_alpha   119.348
_cell_angle_beta   119.348
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   305.914
_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  0.250  0.500  1.0
  Cs  Cs1  1  0.250  0.750  0.500  1.0
  Au  Au2  1  0.500  0.500  0.000  1.0
  Au  Au3  1  0.000  0.000  0.000  1.0
  Cl  Cl4  1  0.290  0.290  0.580  1.0
  Cl  Cl5  1  0.710  0.710  0.420  1.0
  Cl  Cl6  1  0.779  0.779  0.000  1.0
  Cl  Cl7  1  0.221  0.779  0.000  1.0
  Cl  Cl8  1  0.221  0.221  0.000  1.0
  Cl  Cl9  1  0.779  0.221  0.000  1.0
[/CIF]
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