The crystal structure described by RbAuI3 crystallizes in the monoclinic C2/m space group. Rb(1) is bonded in a 9-coordinate geometry to three equivalent I(1) and six equivalent I(2) atoms. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a square co-planar geometry to four equivalent I(2) atoms. In the second Au site, Au(2) is bonded in a distorted octahedral geometry to two equivalent I(1) and four equivalent I(2) atoms. There are two inequivalent I sites. In the first I site, I(1) is bonded to three equivalent Rb(1) and one Au(2) atom to form distorted IRb3Au trigonal pyramids that share corners with fourteen equivalent I(2)Rb3Au2 square pyramids, corners with three equivalent I(1)Rb3Au trigonal pyramids, edges with four equivalent I(2)Rb3Au2 square pyramids, and edges with two equivalent I(1)Rb3Au trigonal pyramids. In the second I site, I(2) is bonded to three equivalent Rb(1), one Au(1), and one Au(2) atom to form distorted IRb3Au2 square pyramids that share corners with nine equivalent I(2)Rb3Au2 square pyramids, corners with seven equivalent I(1)Rb3Au trigonal pyramids, edges with three equivalent I(2)Rb3Au2 square pyramids, edges with two equivalent I(1)Rb3Au trigonal pyramids, and faces with two equivalent I(2)Rb3Au2 square pyramids. is represented by the CIF card [CIF]
data_RbAuI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.913
_cell_length_b   7.913
_cell_length_c   8.795
_cell_angle_alpha   65.495
_cell_angle_beta   65.495
_cell_angle_gamma   60.682
_symmetry_Int_Tables_number   1
_cell_volume   421.046
_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
  Rb  Rb0  1  0.274  0.274  0.225  1.0
  Rb  Rb1  1  0.726  0.726  0.775  1.0
  Au  Au2  1  0.000  0.000  0.000  1.0
  Au  Au3  1  0.500  0.500  0.500  1.0
  I  I4  1  0.716  0.716  0.356  1.0
  I  I5  1  0.199  0.728  0.817  1.0
  I  I6  1  0.801  0.272  0.183  1.0
  I  I7  1  0.272  0.801  0.183  1.0
  I  I8  1  0.728  0.199  0.817  1.0
  I  I9  1  0.284  0.284  0.644  1.0
[/CIF]
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The crystal structure described by RbAuI3 crystallizes in the monoclinic C2/m space group. Rb(1) is bonded in a 9-coordinate geometry to three equivalent I(1) and six equivalent I(2) atoms. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a square co-planar geometry to four equivalent I(2) atoms. In the second Au site, Au(2) is bonded in a distorted octahedral geometry to two equivalent I(1) and four equivalent I(2) atoms. There are two inequivalent I sites. In the first I site, I(1) is bonded to three equivalent Rb(1) and one Au(2) atom to form distorted IRb3Au trigonal pyramids that share corners with fourteen equivalent I(2)Rb3Au2 square pyramids, corners with three equivalent I(1)Rb3Au trigonal pyramids, edges with four equivalent I(2)Rb3Au2 square pyramids, and edges with two equivalent I(1)Rb3Au trigonal pyramids. In the second I site, I(2) is bonded to three equivalent Rb(1), one Au(1), and one Au(2) atom to form distorted IRb3Au2 square pyramids that share corners with nine equivalent I(2)Rb3Au2 square pyramids, corners with seven equivalent I(1)Rb3Au trigonal pyramids, edges with three equivalent I(2)Rb3Au2 square pyramids, edges with two equivalent I(1)Rb3Au trigonal pyramids, and faces with two equivalent I(2)Rb3Au2 square pyramids. is represented by the CIF card [CIF]
data_RbAuI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.913
_cell_length_b   7.913
_cell_length_c   8.795
_cell_angle_alpha   65.495
_cell_angle_beta   65.495
_cell_angle_gamma   60.682
_symmetry_Int_Tables_number   1
_cell_volume   421.046
_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
  Rb  Rb0  1  0.274  0.274  0.225  1.0
  Rb  Rb1  1  0.726  0.726  0.775  1.0
  Au  Au2  1  0.000  0.000  0.000  1.0
  Au  Au3  1  0.500  0.500  0.500  1.0
  I  I4  1  0.716  0.716  0.356  1.0
  I  I5  1  0.199  0.728  0.817  1.0
  I  I6  1  0.801  0.272  0.183  1.0
  I  I7  1  0.272  0.801  0.183  1.0
  I  I8  1  0.728  0.199  0.817  1.0
  I  I9  1  0.284  0.284  0.644  1.0
[/CIF]
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