The material structure described by KHgOBr3 crystallizes in the orthorhombic Cmc2_1 space group. K(1) is bonded in a distorted bent 120 degrees geometry to two equivalent O(1), two equivalent Br(1), and three equivalent Br(2) 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 trigonal planar geometry to two equivalent K(1) and one Br(3) atom. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a 3-coordinate geometry to two equivalent K(1) and one Hg(1) atom. In the second Br site, Br(2) is bonded in a 4-coordinate geometry to three equivalent K(1) and one Hg(1) atom. In the third Br site, Br(3) is bonded in a distorted single-bond geometry to two equivalent Hg(1) and one O(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KHgBr3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.254
_cell_length_b   8.254
_cell_length_c   11.340
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   147.929
_symmetry_Int_Tables_number   1
_cell_volume   410.237
_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  0.741  0.259  0.324  1.0
  K  K1  1  0.259  0.741  0.824  1.0
  Hg  Hg2  1  0.017  0.983  0.621  1.0
  Hg  Hg3  1  0.983  0.017  0.121  1.0
  Br  Br4  1  0.859  0.141  0.636  1.0
  Br  Br5  1  0.141  0.859  0.136  1.0
  Br  Br6  1  0.838  0.162  0.032  1.0
  Br  Br7  1  0.162  0.838  0.532  1.0
  Br  Br8  1  0.565  0.435  0.801  1.0
  Br  Br9  1  0.435  0.565  0.301  1.0
  O  O10  1  0.323  0.677  0.314  1.0
  O  O11  1  0.677  0.323  0.814  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 bent 120 degrees geometry to two equivalent O(1), two equivalent Br(1), and three equivalent Br(2) 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 trigonal planar geometry to two equivalent K(1) and one Br(3) atom. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a 3-coordinate geometry to two equivalent K(1) and one Hg(1) atom. In the second Br site, Br(2) is bonded in a 4-coordinate geometry to three equivalent K(1) and one Hg(1) atom. In the third Br site, Br(3) is bonded in a distorted single-bond geometry to two equivalent Hg(1) and one O(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KHgBr3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.254
_cell_length_b   8.254
_cell_length_c   11.340
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   147.929
_symmetry_Int_Tables_number   1
_cell_volume   410.237
_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  0.741  0.259  0.324  1.0
  K  K1  1  0.259  0.741  0.824  1.0
  Hg  Hg2  1  0.017  0.983  0.621  1.0
  Hg  Hg3  1  0.983  0.017  0.121  1.0
  Br  Br4  1  0.859  0.141  0.636  1.0
  Br  Br5  1  0.141  0.859  0.136  1.0
  Br  Br6  1  0.838  0.162  0.032  1.0
  Br  Br7  1  0.162  0.838  0.532  1.0
  Br  Br8  1  0.565  0.435  0.801  1.0
  Br  Br9  1  0.435  0.565  0.301  1.0
  O  O10  1  0.323  0.677  0.314  1.0
  O  O11  1  0.677  0.323  0.814  1.0
[/CIF]
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