The crystal structure described by CsAuI3 crystallizes in the tetragonal I4/mmm space group. Cs(1) is bonded to four equivalent I(2) and eight equivalent I(1) atoms to form CsI12 cuboctahedra that share corners with twelve equivalent Cs(1)I12 cuboctahedra, faces with six equivalent Cs(1)I12 cuboctahedra, and faces with four equivalent Au(1)I6 octahedra. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded to two equivalent I(2) and four equivalent I(1) atoms to form AuI6 octahedra that share faces with eight equivalent Cs(1)I12 cuboctahedra. In the second Au site, Au(2) is bonded in a square co-planar geometry to four equivalent I(1) atoms. There are two inequivalent I sites. In the first I site, I(1) is bonded to four equivalent Cs(1), one Au(1), and one Au(2) atom to form a mixture of face, corner, and edge-sharing ICs4Au2 octahedra. The corner-sharing octahedral tilt angles range from 0-59°. In the second I site, I(2) is bonded in a 5-coordinate geometry to four equivalent Cs(1) and one Au(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsAuI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.394
_cell_length_b   8.394
_cell_length_c   8.526
_cell_angle_alpha   119.487
_cell_angle_beta   119.487
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   431.295
_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  0.250  0.750  0.500  1.0
  Cs  Cs1  1  0.750  0.250  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
  I  I4  1  0.774  0.774  0.000  1.0
  I  I5  1  0.712  0.712  0.425  1.0
  I  I6  1  0.226  0.226  0.000  1.0
  I  I7  1  0.288  0.288  0.575  1.0
  I  I8  1  0.226  0.774  0.000  1.0
  I  I9  1  0.774  0.226  0.000  1.0
[/CIF]
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The crystal structure described by CsAuI3 crystallizes in the tetragonal I4/mmm space group. Cs(1) is bonded to four equivalent I(2) and eight equivalent I(1) atoms to form CsI12 cuboctahedra that share corners with twelve equivalent Cs(1)I12 cuboctahedra, faces with six equivalent Cs(1)I12 cuboctahedra, and faces with four equivalent Au(1)I6 octahedra. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded to two equivalent I(2) and four equivalent I(1) atoms to form AuI6 octahedra that share faces with eight equivalent Cs(1)I12 cuboctahedra. In the second Au site, Au(2) is bonded in a square co-planar geometry to four equivalent I(1) atoms. There are two inequivalent I sites. In the first I site, I(1) is bonded to four equivalent Cs(1), one Au(1), and one Au(2) atom to form a mixture of face, corner, and edge-sharing ICs4Au2 octahedra. The corner-sharing octahedral tilt angles range from 0-59°. In the second I site, I(2) is bonded in a 5-coordinate geometry to four equivalent Cs(1) and one Au(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsAuI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.394
_cell_length_b   8.394
_cell_length_c   8.526
_cell_angle_alpha   119.487
_cell_angle_beta   119.487
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   431.295
_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  0.250  0.750  0.500  1.0
  Cs  Cs1  1  0.750  0.250  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
  I  I4  1  0.774  0.774  0.000  1.0
  I  I5  1  0.712  0.712  0.425  1.0
  I  I6  1  0.226  0.226  0.000  1.0
  I  I7  1  0.288  0.288  0.575  1.0
  I  I8  1  0.226  0.774  0.000  1.0
  I  I9  1  0.774  0.226  0.000  1.0
[/CIF]
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