The compound described by CsAuBr3 crystallizes in the tetragonal I4/mmm space group. Cs(1) is bonded to four equivalent Br(1) and eight equivalent Br(2) atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, and faces with four equivalent Au(2)Br6 octahedra. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a square co-planar geometry to four equivalent Br(2) atoms. In the second Au site, Au(2) is bonded to two equivalent Br(1) and four equivalent Br(2) atoms to form AuBr6 octahedra that share faces with eight equivalent Cs(1)Br12 cuboctahedra. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Au(2) atom. In the second Br site, Br(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 BrCs4Au2 octahedra. The corner-sharing octahedral tilt angles range from 0-59°. is represented by the CIF file [CIF]
data_CsAuBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.810
_cell_length_b   7.810
_cell_length_c   7.959
_cell_angle_alpha   119.385
_cell_angle_beta   119.385
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   349.556
_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  0.250  0.500  1.0
  Cs  Cs1  1  0.250  0.750  0.500  1.0
  Au  Au2  1  0.000  0.000  0.000  1.0
  Au  Au3  1  0.500  0.500  0.000  1.0
  Br  Br4  1  0.287  0.287  0.574  1.0
  Br  Br5  1  0.775  0.225  0.000  1.0
  Br  Br6  1  0.713  0.713  0.426  1.0
  Br  Br7  1  0.225  0.225  0.000  1.0
  Br  Br8  1  0.225  0.775  0.000  1.0
  Br  Br9  1  0.775  0.775  0.000  1.0
[/CIF]
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The compound described by CsAuBr3 crystallizes in the tetragonal I4/mmm space group. Cs(1) is bonded to four equivalent Br(1) and eight equivalent Br(2) atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, and faces with four equivalent Au(2)Br6 octahedra. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a square co-planar geometry to four equivalent Br(2) atoms. In the second Au site, Au(2) is bonded to two equivalent Br(1) and four equivalent Br(2) atoms to form AuBr6 octahedra that share faces with eight equivalent Cs(1)Br12 cuboctahedra. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Au(2) atom. In the second Br site, Br(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 BrCs4Au2 octahedra. The corner-sharing octahedral tilt angles range from 0-59°. is represented by the CIF file [CIF]
data_CsAuBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.810
_cell_length_b   7.810
_cell_length_c   7.959
_cell_angle_alpha   119.385
_cell_angle_beta   119.385
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   349.556
_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  0.250  0.500  1.0
  Cs  Cs1  1  0.250  0.750  0.500  1.0
  Au  Au2  1  0.000  0.000  0.000  1.0
  Au  Au3  1  0.500  0.500  0.000  1.0
  Br  Br4  1  0.287  0.287  0.574  1.0
  Br  Br5  1  0.775  0.225  0.000  1.0
  Br  Br6  1  0.713  0.713  0.426  1.0
  Br  Br7  1  0.225  0.225  0.000  1.0
  Br  Br8  1  0.225  0.775  0.000  1.0
  Br  Br9  1  0.775  0.775  0.000  1.0
[/CIF]
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