The compound described by KNi(O2Br)3 crystallizes in the monoclinic C2/c space group. K(1) is bonded in a distorted pentagonal pyramidal geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Ni(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one K(1), one Ni(1), and one Br(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one K(1), one Ni(1), and one Br(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one K(1) and one Br(2) atom. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a linear geometry to two equivalent O(2) atoms. In the second Br site, Br(2) is bonded in a water-like geometry to one O(1) and one O(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KNi(BrO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.399
_cell_length_b   6.399
_cell_length_c   12.172
_cell_angle_alpha   75.277
_cell_angle_beta   75.277
_cell_angle_gamma   66.911
_symmetry_Int_Tables_number   1
_cell_volume   436.680
_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  0.447  0.553  0.250  1.0
  K  K1  1  0.553  0.447  0.750  1.0
  Ni  Ni2  1  0.000  0.500  0.000  1.0
  Ni  Ni3  1  0.500  0.000  0.500  1.0
  Br  Br4  1  0.500  0.000  0.000  1.0
  Br  Br5  1  0.000  0.500  0.500  1.0
  Br  Br6  1  0.108  0.246  0.253  1.0
  Br  Br7  1  0.892  0.754  0.747  1.0
  Br  Br8  1  0.754  0.892  0.247  1.0
  Br  Br9  1  0.246  0.108  0.753  1.0
  O  O10  1  0.131  0.472  0.138  1.0
  O  O11  1  0.869  0.528  0.862  1.0
  O  O12  1  0.528  0.869  0.362  1.0
  O  O13  1  0.472  0.131  0.638  1.0
  O  O14  1  0.713  0.709  0.065  1.0
  O  O15  1  0.287  0.291  0.935  1.0
  O  O16  1  0.291  0.287  0.435  1.0
  O  O17  1  0.709  0.713  0.565  1.0
  O  O18  1  0.849  0.339  0.343  1.0
  O  O19  1  0.151  0.661  0.657  1.0
  O  O20  1  0.661  0.151  0.157  1.0
  O  O21  1  0.339  0.849  0.843  1.0
[/CIF]
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The compound described by KNi(O2Br)3 crystallizes in the monoclinic C2/c space group. K(1) is bonded in a distorted pentagonal pyramidal geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Ni(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one K(1), one Ni(1), and one Br(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one K(1), one Ni(1), and one Br(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one K(1) and one Br(2) atom. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a linear geometry to two equivalent O(2) atoms. In the second Br site, Br(2) is bonded in a water-like geometry to one O(1) and one O(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KNi(BrO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.399
_cell_length_b   6.399
_cell_length_c   12.172
_cell_angle_alpha   75.277
_cell_angle_beta   75.277
_cell_angle_gamma   66.911
_symmetry_Int_Tables_number   1
_cell_volume   436.680
_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  0.447  0.553  0.250  1.0
  K  K1  1  0.553  0.447  0.750  1.0
  Ni  Ni2  1  0.000  0.500  0.000  1.0
  Ni  Ni3  1  0.500  0.000  0.500  1.0
  Br  Br4  1  0.500  0.000  0.000  1.0
  Br  Br5  1  0.000  0.500  0.500  1.0
  Br  Br6  1  0.108  0.246  0.253  1.0
  Br  Br7  1  0.892  0.754  0.747  1.0
  Br  Br8  1  0.754  0.892  0.247  1.0
  Br  Br9  1  0.246  0.108  0.753  1.0
  O  O10  1  0.131  0.472  0.138  1.0
  O  O11  1  0.869  0.528  0.862  1.0
  O  O12  1  0.528  0.869  0.362  1.0
  O  O13  1  0.472  0.131  0.638  1.0
  O  O14  1  0.713  0.709  0.065  1.0
  O  O15  1  0.287  0.291  0.935  1.0
  O  O16  1  0.291  0.287  0.435  1.0
  O  O17  1  0.709  0.713  0.565  1.0
  O  O18  1  0.849  0.339  0.343  1.0
  O  O19  1  0.151  0.661  0.657  1.0
  O  O20  1  0.661  0.151  0.157  1.0
  O  O21  1  0.339  0.849  0.843  1.0
[/CIF]
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