The material described by K3Mo2Br9 crystallizes in the hexagonal P6_3/m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to six equivalent Br(1) atoms. In the second K site, K(2) is bonded in a 9-coordinate geometry to three equivalent Br(2) and six equivalent Br(1) atoms. Mo(1) is bonded to three equivalent Br(1) and three equivalent Br(2) atoms to form face-sharing MoBr6 octahedra. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted see-saw-like geometry to one K(2), two equivalent K(1), and one Mo(1) atom. In the second Br site, Br(2) is bonded in a 3-coordinate geometry to one K(2) and two equivalent Mo(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_K3Mo2Br9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.505
_cell_length_b   7.505
_cell_length_c   18.198
_cell_angle_alpha   90.000
_cell_angle_beta   90.001
_cell_angle_gamma   120.001
_symmetry_Int_Tables_number   1
_cell_volume   887.725
_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  0.333  0.667  0.945  1.0
  K  K1  1  0.667  0.333  0.445  1.0
  K  K2  1  0.000  1.000  0.250  1.0
  K  K3  1  0.667  0.333  0.055  1.0
  K  K4  1  0.333  0.667  0.555  1.0
  K  K5  1  0.000  1.000  0.750  1.0
  Mo  Mo6  1  0.333  0.667  0.173  1.0
  Mo  Mo7  1  0.333  0.667  0.327  1.0
  Mo  Mo8  1  0.667  0.333  0.673  1.0
  Mo  Mo9  1  0.667  0.333  0.827  1.0
  Br  Br10  1  0.229  0.882  0.092  1.0
  Br  Br11  1  1.000  0.554  0.250  1.0
  Br  Br12  1  0.446  1.000  0.750  1.0
  Br  Br13  1  0.882  0.653  0.592  1.0
  Br  Br14  1  0.229  0.882  0.408  1.0
  Br  Br15  1  0.771  0.118  0.908  1.0
  Br  Br16  1  0.347  0.229  0.908  1.0
  Br  Br17  1  0.000  0.446  0.750  1.0
  Br  Br18  1  0.554  0.000  0.250  1.0
  Br  Br19  1  0.554  0.554  0.750  1.0
  Br  Br20  1  0.771  0.118  0.592  1.0
  Br  Br21  1  0.653  0.771  0.092  1.0
  Br  Br22  1  0.446  0.446  0.250  1.0
  Br  Br23  1  0.882  0.653  0.908  1.0
  Br  Br24  1  0.653  0.771  0.408  1.0
  Br  Br25  1  0.118  0.347  0.092  1.0
  Br  Br26  1  0.347  0.229  0.592  1.0
  Br  Br27  1  0.118  0.347  0.408  1.0
[/CIF]
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The material described by K3Mo2Br9 crystallizes in the hexagonal P6_3/m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to six equivalent Br(1) atoms. In the second K site, K(2) is bonded in a 9-coordinate geometry to three equivalent Br(2) and six equivalent Br(1) atoms. Mo(1) is bonded to three equivalent Br(1) and three equivalent Br(2) atoms to form face-sharing MoBr6 octahedra. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted see-saw-like geometry to one K(2), two equivalent K(1), and one Mo(1) atom. In the second Br site, Br(2) is bonded in a 3-coordinate geometry to one K(2) and two equivalent Mo(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_K3Mo2Br9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.505
_cell_length_b   7.505
_cell_length_c   18.198
_cell_angle_alpha   90.000
_cell_angle_beta   90.001
_cell_angle_gamma   120.001
_symmetry_Int_Tables_number   1
_cell_volume   887.725
_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  0.333  0.667  0.945  1.0
  K  K1  1  0.667  0.333  0.445  1.0
  K  K2  1  0.000  1.000  0.250  1.0
  K  K3  1  0.667  0.333  0.055  1.0
  K  K4  1  0.333  0.667  0.555  1.0
  K  K5  1  0.000  1.000  0.750  1.0
  Mo  Mo6  1  0.333  0.667  0.173  1.0
  Mo  Mo7  1  0.333  0.667  0.327  1.0
  Mo  Mo8  1  0.667  0.333  0.673  1.0
  Mo  Mo9  1  0.667  0.333  0.827  1.0
  Br  Br10  1  0.229  0.882  0.092  1.0
  Br  Br11  1  1.000  0.554  0.250  1.0
  Br  Br12  1  0.446  1.000  0.750  1.0
  Br  Br13  1  0.882  0.653  0.592  1.0
  Br  Br14  1  0.229  0.882  0.408  1.0
  Br  Br15  1  0.771  0.118  0.908  1.0
  Br  Br16  1  0.347  0.229  0.908  1.0
  Br  Br17  1  0.000  0.446  0.750  1.0
  Br  Br18  1  0.554  0.000  0.250  1.0
  Br  Br19  1  0.554  0.554  0.750  1.0
  Br  Br20  1  0.771  0.118  0.592  1.0
  Br  Br21  1  0.653  0.771  0.092  1.0
  Br  Br22  1  0.446  0.446  0.250  1.0
  Br  Br23  1  0.882  0.653  0.908  1.0
  Br  Br24  1  0.653  0.771  0.408  1.0
  Br  Br25  1  0.118  0.347  0.092  1.0
  Br  Br26  1  0.347  0.229  0.592  1.0
  Br  Br27  1  0.118  0.347  0.408  1.0
[/CIF]
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