The material structure described by KHgOBr3 crystallizes in the orthorhombic Cmc2_1 space group. K(1) is bonded in a distorted single-bond geometry to one O(1), one Br(2), one Br(3), and three equivalent Br(1) atoms. Hg(1) is bonded in a rectangular see-saw-like geometry to one Br(1), one Br(2), and two equivalent Br(3) atoms. O(1) is bonded in a T-shaped geometry to one K(1) and two equivalent Br(2) atoms. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded to three equivalent K(1) and one Hg(1) atom to form distorted corner-sharing BrK3Hg tetrahedra. In the second Br site, Br(2) is bonded in a 4-coordinate geometry to one K(1), one Hg(1), and two equivalent O(1) atoms. In the third Br site, Br(3) is bonded in a 3-coordinate geometry to one K(1) and two equivalent Hg(1) atoms. is represented by the CIF file [CIF]
data_KHgBr3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.069
_cell_length_b   9.069
_cell_length_c   9.789
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   154.000
_symmetry_Int_Tables_number   1
_cell_volume   352.911
_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  0.717  0.283  0.144  1.0
  K  K1  1  0.283  0.717  0.644  1.0
  Hg  Hg2  1  0.991  0.009  0.326  1.0
  Hg  Hg3  1  0.009  0.991  0.826  1.0
  Br  Br4  1  0.850  0.150  0.394  1.0
  Br  Br5  1  0.150  0.850  0.894  1.0
  Br  Br6  1  0.141  0.859  0.417  1.0
  Br  Br7  1  0.859  0.141  0.917  1.0
  Br  Br8  1  0.484  0.516  0.640  1.0
  Br  Br9  1  0.516  0.484  0.140  1.0
  O  O10  1  0.666  0.334  0.400  1.0
  O  O11  1  0.334  0.666  0.900  1.0
[/CIF]
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The material structure described by KHgOBr3 crystallizes in the orthorhombic Cmc2_1 space group. K(1) is bonded in a distorted single-bond geometry to one O(1), one Br(2), one Br(3), and three equivalent Br(1) atoms. Hg(1) is bonded in a rectangular see-saw-like geometry to one Br(1), one Br(2), and two equivalent Br(3) atoms. O(1) is bonded in a T-shaped geometry to one K(1) and two equivalent Br(2) atoms. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded to three equivalent K(1) and one Hg(1) atom to form distorted corner-sharing BrK3Hg tetrahedra. In the second Br site, Br(2) is bonded in a 4-coordinate geometry to one K(1), one Hg(1), and two equivalent O(1) atoms. In the third Br site, Br(3) is bonded in a 3-coordinate geometry to one K(1) and two equivalent Hg(1) atoms. is represented by the CIF file [CIF]
data_KHgBr3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.069
_cell_length_b   9.069
_cell_length_c   9.789
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   154.000
_symmetry_Int_Tables_number   1
_cell_volume   352.911
_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  0.717  0.283  0.144  1.0
  K  K1  1  0.283  0.717  0.644  1.0
  Hg  Hg2  1  0.991  0.009  0.326  1.0
  Hg  Hg3  1  0.009  0.991  0.826  1.0
  Br  Br4  1  0.850  0.150  0.394  1.0
  Br  Br5  1  0.150  0.850  0.894  1.0
  Br  Br6  1  0.141  0.859  0.417  1.0
  Br  Br7  1  0.859  0.141  0.917  1.0
  Br  Br8  1  0.484  0.516  0.640  1.0
  Br  Br9  1  0.516  0.484  0.140  1.0
  O  O10  1  0.666  0.334  0.400  1.0
  O  O11  1  0.334  0.666  0.900  1.0
[/CIF]
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