The material described by K3Au3Br8 crystallizes in the monoclinic C2/c space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 7-coordinate geometry to one Br(1), one Br(2), two equivalent Br(3), and three equivalent Br(4) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to two equivalent Br(1), two equivalent Br(2), and two equivalent Br(4) 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 Br(3) and two equivalent Br(4) atoms. In the second Au site, Au(2) is bonded in a distorted linear geometry to one Br(1), one Br(2), one Br(3), and one Br(4) atom. There are four inequivalent Br sites. In the first Br site, Br(3) is bonded in a 4-coordinate geometry to two equivalent K(1), one Au(1), and one Au(2) atom. In the second Br site, Br(4) is bonded to one K(2), three equivalent K(1), one Au(1), and one Au(2) atom to form a mixture of distorted corner and edge-sharing BrK4Au2 octahedra. The corner-sharing octahedral tilt angles range from 0-52°. In the third Br site, Br(1) is bonded in a 3-coordinate geometry to one K(1), one K(2), and one Au(2) atom. In the fourth Br site, Br(2) is bonded in a distorted trigonal non-coplanar geometry to one K(1), one K(2), and one Au(2) atom. is represented by the CIF card [CIF]
data_K3Au3Br8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.279
_cell_length_b   7.279
_cell_length_c   18.795
_cell_angle_alpha   82.463
_cell_angle_beta   82.463
_cell_angle_gamma   64.957
_symmetry_Int_Tables_number   1
_cell_volume   891.192
_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
  K  K0  1  0.691  0.679  0.418  1.0
  K  K1  1  0.309  0.321  0.582  1.0
  K  K2  1  0.321  0.309  0.082  1.0
  K  K3  1  0.679  0.691  0.918  1.0
  K  K4  1  0.976  0.024  0.250  1.0
  K  K5  1  0.024  0.976  0.750  1.0
  Au  Au6  1  0.000  0.000  0.000  1.0
  Au  Au7  1  0.000  0.000  0.500  1.0
  Au  Au8  1  0.605  0.604  0.196  1.0
  Au  Au9  1  0.395  0.396  0.804  1.0
  Au  Au10  1  0.396  0.395  0.304  1.0
  Au  Au11  1  0.604  0.605  0.696  1.0
  Br  Br12  1  0.307  0.742  0.128  1.0
  Br  Br13  1  0.693  0.258  0.872  1.0
  Br  Br14  1  0.258  0.693  0.372  1.0
  Br  Br15  1  0.742  0.307  0.628  1.0
  Br  Br16  1  0.502  0.085  0.244  1.0
  Br  Br17  1  0.498  0.915  0.756  1.0
  Br  Br18  1  0.915  0.498  0.256  1.0
  Br  Br19  1  0.085  0.502  0.744  1.0
  Br  Br20  1  0.774  0.846  0.065  1.0
  Br  Br21  1  0.226  0.154  0.935  1.0
  Br  Br22  1  0.154  0.226  0.435  1.0
  Br  Br23  1  0.846  0.774  0.565  1.0
  Br  Br24  1  0.707  0.162  0.424  1.0
  Br  Br25  1  0.293  0.838  0.576  1.0
  Br  Br26  1  0.838  0.293  0.076  1.0
  Br  Br27  1  0.162  0.707  0.924  1.0
[/CIF]
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The material described by K3Au3Br8 crystallizes in the monoclinic C2/c space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 7-coordinate geometry to one Br(1), one Br(2), two equivalent Br(3), and three equivalent Br(4) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to two equivalent Br(1), two equivalent Br(2), and two equivalent Br(4) 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 Br(3) and two equivalent Br(4) atoms. In the second Au site, Au(2) is bonded in a distorted linear geometry to one Br(1), one Br(2), one Br(3), and one Br(4) atom. There are four inequivalent Br sites. In the first Br site, Br(3) is bonded in a 4-coordinate geometry to two equivalent K(1), one Au(1), and one Au(2) atom. In the second Br site, Br(4) is bonded to one K(2), three equivalent K(1), one Au(1), and one Au(2) atom to form a mixture of distorted corner and edge-sharing BrK4Au2 octahedra. The corner-sharing octahedral tilt angles range from 0-52°. In the third Br site, Br(1) is bonded in a 3-coordinate geometry to one K(1), one K(2), and one Au(2) atom. In the fourth Br site, Br(2) is bonded in a distorted trigonal non-coplanar geometry to one K(1), one K(2), and one Au(2) atom. is represented by the CIF card [CIF]
data_K3Au3Br8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.279
_cell_length_b   7.279
_cell_length_c   18.795
_cell_angle_alpha   82.463
_cell_angle_beta   82.463
_cell_angle_gamma   64.957
_symmetry_Int_Tables_number   1
_cell_volume   891.192
_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
  K  K0  1  0.691  0.679  0.418  1.0
  K  K1  1  0.309  0.321  0.582  1.0
  K  K2  1  0.321  0.309  0.082  1.0
  K  K3  1  0.679  0.691  0.918  1.0
  K  K4  1  0.976  0.024  0.250  1.0
  K  K5  1  0.024  0.976  0.750  1.0
  Au  Au6  1  0.000  0.000  0.000  1.0
  Au  Au7  1  0.000  0.000  0.500  1.0
  Au  Au8  1  0.605  0.604  0.196  1.0
  Au  Au9  1  0.395  0.396  0.804  1.0
  Au  Au10  1  0.396  0.395  0.304  1.0
  Au  Au11  1  0.604  0.605  0.696  1.0
  Br  Br12  1  0.307  0.742  0.128  1.0
  Br  Br13  1  0.693  0.258  0.872  1.0
  Br  Br14  1  0.258  0.693  0.372  1.0
  Br  Br15  1  0.742  0.307  0.628  1.0
  Br  Br16  1  0.502  0.085  0.244  1.0
  Br  Br17  1  0.498  0.915  0.756  1.0
  Br  Br18  1  0.915  0.498  0.256  1.0
  Br  Br19  1  0.085  0.502  0.744  1.0
  Br  Br20  1  0.774  0.846  0.065  1.0
  Br  Br21  1  0.226  0.154  0.935  1.0
  Br  Br22  1  0.154  0.226  0.435  1.0
  Br  Br23  1  0.846  0.774  0.565  1.0
  Br  Br24  1  0.707  0.162  0.424  1.0
  Br  Br25  1  0.293  0.838  0.576  1.0
  Br  Br26  1  0.838  0.293  0.076  1.0
  Br  Br27  1  0.162  0.707  0.924  1.0
[/CIF]
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