The compound described by K3B6O10Br crystallizes in the trigonal R3m space group. K(1) is bonded to two equivalent O(1), four equivalent O(3), and two equivalent Br(1) atoms to form distorted KBr2O6 hexagonal bipyramids that share corners with four equivalent K(1)Br2O6 hexagonal bipyramids, corners with four equivalent B(1)O4 tetrahedra, edges with six equivalent K(1)Br2O6 hexagonal bipyramids, and  an edgeedge with one B(1)O4 tetrahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form BO4 tetrahedra that share corners with four equivalent K(1)Br2O6 hexagonal bipyramids, corners with two equivalent B(1)O4 tetrahedra, and  an edgeedge with one K(1)Br2O6 hexagonal bipyramid. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(3) is bonded in a distorted bent 120 degrees geometry to two equivalent K(1), one B(1), and one B(2) atom. In the second O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent K(1), one B(1), and one B(2) atom. In the third O site, O(2) is bonded in a trigonal planar geometry to three equivalent B(1) atoms. Br(1) is bonded to six equivalent K(1) atoms to form corner-sharing BrK6 octahedra. The corner-sharing octahedral tilt angles are 18°. is represented by the Crystallographic Information File (CIF) [CIF]
data_K3B6BrO10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.626
_cell_length_b   6.626
_cell_length_c   6.626
_cell_angle_alpha   100.864
_cell_angle_beta   100.864
_cell_angle_gamma   100.864
_symmetry_Int_Tables_number   1
_cell_volume   272.927
_cell_formula_units_Z   1
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  0.930  0.930  0.472  1.0
  K  K1  1  0.930  0.472  0.930  1.0
  K  K2  1  0.472  0.930  0.930  1.0
  B  B3  1  0.359  0.359  0.621  1.0
  B  B4  1  0.359  0.621  0.359  1.0
  B  B5  1  0.621  0.359  0.359  1.0
  B  B6  1  0.478  0.031  0.478  1.0
  B  B7  1  0.478  0.478  0.031  1.0
  B  B8  1  0.031  0.478  0.478  1.0
  Br  Br9  1  0.995  0.995  0.995  1.0
  O  O10  1  0.826  0.487  0.487  1.0
  O  O11  1  0.443  0.443  0.443  1.0
  O  O12  1  0.487  0.826  0.487  1.0
  O  O13  1  0.487  0.487  0.826  1.0
  O  O14  1  0.135  0.366  0.600  1.0
  O  O15  1  0.600  0.135  0.366  1.0
  O  O16  1  0.366  0.600  0.135  1.0
  O  O17  1  0.366  0.135  0.600  1.0
  O  O18  1  0.600  0.366  0.135  1.0
  O  O19  1  0.135  0.600  0.366  1.0
[/CIF]
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The compound described by K3B6O10Br crystallizes in the trigonal R3m space group. K(1) is bonded to two equivalent O(1), four equivalent O(3), and two equivalent Br(1) atoms to form distorted KBr2O6 hexagonal bipyramids that share corners with four equivalent K(1)Br2O6 hexagonal bipyramids, corners with four equivalent B(1)O4 tetrahedra, edges with six equivalent K(1)Br2O6 hexagonal bipyramids, and  an edgeedge with one B(1)O4 tetrahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form BO4 tetrahedra that share corners with four equivalent K(1)Br2O6 hexagonal bipyramids, corners with two equivalent B(1)O4 tetrahedra, and  an edgeedge with one K(1)Br2O6 hexagonal bipyramid. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(3) is bonded in a distorted bent 120 degrees geometry to two equivalent K(1), one B(1), and one B(2) atom. In the second O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent K(1), one B(1), and one B(2) atom. In the third O site, O(2) is bonded in a trigonal planar geometry to three equivalent B(1) atoms. Br(1) is bonded to six equivalent K(1) atoms to form corner-sharing BrK6 octahedra. The corner-sharing octahedral tilt angles are 18°. is represented by the Crystallographic Information File (CIF) [CIF]
data_K3B6BrO10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.626
_cell_length_b   6.626
_cell_length_c   6.626
_cell_angle_alpha   100.864
_cell_angle_beta   100.864
_cell_angle_gamma   100.864
_symmetry_Int_Tables_number   1
_cell_volume   272.927
_cell_formula_units_Z   1
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  0.930  0.930  0.472  1.0
  K  K1  1  0.930  0.472  0.930  1.0
  K  K2  1  0.472  0.930  0.930  1.0
  B  B3  1  0.359  0.359  0.621  1.0
  B  B4  1  0.359  0.621  0.359  1.0
  B  B5  1  0.621  0.359  0.359  1.0
  B  B6  1  0.478  0.031  0.478  1.0
  B  B7  1  0.478  0.478  0.031  1.0
  B  B8  1  0.031  0.478  0.478  1.0
  Br  Br9  1  0.995  0.995  0.995  1.0
  O  O10  1  0.826  0.487  0.487  1.0
  O  O11  1  0.443  0.443  0.443  1.0
  O  O12  1  0.487  0.826  0.487  1.0
  O  O13  1  0.487  0.487  0.826  1.0
  O  O14  1  0.135  0.366  0.600  1.0
  O  O15  1  0.600  0.135  0.366  1.0
  O  O16  1  0.366  0.600  0.135  1.0
  O  O17  1  0.366  0.135  0.600  1.0
  O  O18  1  0.600  0.366  0.135  1.0
  O  O19  1  0.135  0.600  0.366  1.0
[/CIF]
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