The compound described by KAuI3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 9-coordinate geometry to three equivalent I(1), three equivalent I(2), and three equivalent I(3) atoms. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a square co-planar geometry to two equivalent I(2) and two equivalent I(3) atoms. In the second Au site, Au(2) is bonded in a distorted square co-planar geometry to two equivalent I(1) and two equivalent I(2) atoms. There are three inequivalent I sites. In the first I site, I(1) is bonded in a rectangular see-saw-like geometry to three equivalent K(1) and one Au(2) atom. In the second I site, I(2) is bonded to three equivalent K(1), one Au(1), and one Au(2) atom to form distorted corner-sharing IK3Au2 square pyramids. In the third I site, I(3) is bonded in a rectangular see-saw-like geometry to three equivalent K(1) and one Au(1) atom. is represented by the CIF file [CIF]
data_KAuI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.461
_cell_length_b   7.369
_cell_length_c   13.455
_cell_angle_alpha   59.102
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   804.897
_cell_formula_units_Z   4
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
  K  K0  1  0.117  0.189  0.251  1.0
  K  K1  1  0.617  0.811  0.249  1.0
  K  K2  1  0.883  0.811  0.749  1.0
  K  K3  1  0.383  0.189  0.751  1.0
  Au  Au4  1  0.500  0.500  0.000  1.0
  Au  Au5  1  0.000  0.500  0.500  1.0
  Au  Au6  1  0.500  0.000  0.500  1.0
  Au  Au7  1  0.000  0.000  0.000  1.0
  I  I8  1  0.153  0.744  0.965  1.0
  I  I9  1  0.653  0.256  0.535  1.0
  I  I10  1  0.847  0.256  0.035  1.0
  I  I11  1  0.347  0.744  0.465  1.0
  I  I12  1  0.993  0.341  0.731  1.0
  I  I13  1  0.493  0.659  0.769  1.0
  I  I14  1  0.007  0.659  0.269  1.0
  I  I15  1  0.507  0.341  0.231  1.0
  I  I16  1  0.160  0.175  0.532  1.0
  I  I17  1  0.660  0.825  0.968  1.0
  I  I18  1  0.840  0.825  0.468  1.0
  I  I19  1  0.340  0.175  0.032  1.0
[/CIF]
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The compound described by KAuI3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 9-coordinate geometry to three equivalent I(1), three equivalent I(2), and three equivalent I(3) atoms. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a square co-planar geometry to two equivalent I(2) and two equivalent I(3) atoms. In the second Au site, Au(2) is bonded in a distorted square co-planar geometry to two equivalent I(1) and two equivalent I(2) atoms. There are three inequivalent I sites. In the first I site, I(1) is bonded in a rectangular see-saw-like geometry to three equivalent K(1) and one Au(2) atom. In the second I site, I(2) is bonded to three equivalent K(1), one Au(1), and one Au(2) atom to form distorted corner-sharing IK3Au2 square pyramids. In the third I site, I(3) is bonded in a rectangular see-saw-like geometry to three equivalent K(1) and one Au(1) atom. is represented by the CIF file [CIF]
data_KAuI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.461
_cell_length_b   7.369
_cell_length_c   13.455
_cell_angle_alpha   59.102
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   804.897
_cell_formula_units_Z   4
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
  K  K0  1  0.117  0.189  0.251  1.0
  K  K1  1  0.617  0.811  0.249  1.0
  K  K2  1  0.883  0.811  0.749  1.0
  K  K3  1  0.383  0.189  0.751  1.0
  Au  Au4  1  0.500  0.500  0.000  1.0
  Au  Au5  1  0.000  0.500  0.500  1.0
  Au  Au6  1  0.500  0.000  0.500  1.0
  Au  Au7  1  0.000  0.000  0.000  1.0
  I  I8  1  0.153  0.744  0.965  1.0
  I  I9  1  0.653  0.256  0.535  1.0
  I  I10  1  0.847  0.256  0.035  1.0
  I  I11  1  0.347  0.744  0.465  1.0
  I  I12  1  0.993  0.341  0.731  1.0
  I  I13  1  0.493  0.659  0.769  1.0
  I  I14  1  0.007  0.659  0.269  1.0
  I  I15  1  0.507  0.341  0.231  1.0
  I  I16  1  0.160  0.175  0.532  1.0
  I  I17  1  0.660  0.825  0.968  1.0
  I  I18  1  0.840  0.825  0.468  1.0
  I  I19  1  0.340  0.175  0.032  1.0
[/CIF]
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