The material structure described by Mo3OBr6 is Indium structured and crystallizes in the tetragonal I4/m space group. The structure is zero-dimensional and consists of two Mo3OBr6 clusters. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one Br(1) and four equivalent Br(2) atoms to form distorted edge-sharing MoBr5 square pyramids. In the second Mo site, Mo(2) is bonded in a distorted single-bond geometry to one O(1) and four equivalent Br(2) atoms. O(1) is bonded in a single-bond geometry to one Mo(2) atom. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a single-bond geometry to one Mo(1) atom. In the second Br site, Br(2) is bonded in a 3-coordinate geometry to one Mo(2) and two equivalent Mo(1) atoms. is represented by the CIF card [CIF]
data_Mo3Br6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.805
_cell_length_b   9.805
_cell_length_c   9.805
_cell_angle_alpha   113.124
_cell_angle_beta   113.124
_cell_angle_gamma   102.390
_symmetry_Int_Tables_number   1
_cell_volume   717.546
_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
  Mo  Mo0  1  0.201  0.896  0.097  1.0
  Mo  Mo1  1  0.799  0.104  0.903  1.0
  Mo  Mo2  1  0.104  0.201  0.304  1.0
  Mo  Mo3  1  0.896  0.799  0.696  1.0
  Mo  Mo4  1  0.811  0.811  0.000  1.0
  Mo  Mo5  1  0.189  0.189  0.000  1.0
  Br  Br6  1  0.410  0.788  0.197  1.0
  Br  Br7  1  0.590  0.212  0.803  1.0
  Br  Br8  1  0.212  0.410  0.622  1.0
  Br  Br9  1  0.788  0.590  0.378  1.0
  Br  Br10  1  0.934  0.607  0.830  1.0
  Br  Br11  1  0.777  0.104  0.170  1.0
  Br  Br12  1  0.104  0.934  0.328  1.0
  Br  Br13  1  0.607  0.777  0.672  1.0
  Br  Br14  1  0.066  0.393  0.170  1.0
  Br  Br15  1  0.223  0.896  0.830  1.0
  Br  Br16  1  0.896  0.066  0.672  1.0
  Br  Br17  1  0.393  0.223  0.328  1.0
  O  O18  1  0.671  0.671  0.000  1.0
  O  O19  1  0.329  0.329  0.000  1.0
[/CIF]
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The material structure described by Mo3OBr6 is Indium structured and crystallizes in the tetragonal I4/m space group. The structure is zero-dimensional and consists of two Mo3OBr6 clusters. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one Br(1) and four equivalent Br(2) atoms to form distorted edge-sharing MoBr5 square pyramids. In the second Mo site, Mo(2) is bonded in a distorted single-bond geometry to one O(1) and four equivalent Br(2) atoms. O(1) is bonded in a single-bond geometry to one Mo(2) atom. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a single-bond geometry to one Mo(1) atom. In the second Br site, Br(2) is bonded in a 3-coordinate geometry to one Mo(2) and two equivalent Mo(1) atoms. is represented by the CIF card [CIF]
data_Mo3Br6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.805
_cell_length_b   9.805
_cell_length_c   9.805
_cell_angle_alpha   113.124
_cell_angle_beta   113.124
_cell_angle_gamma   102.390
_symmetry_Int_Tables_number   1
_cell_volume   717.546
_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
  Mo  Mo0  1  0.201  0.896  0.097  1.0
  Mo  Mo1  1  0.799  0.104  0.903  1.0
  Mo  Mo2  1  0.104  0.201  0.304  1.0
  Mo  Mo3  1  0.896  0.799  0.696  1.0
  Mo  Mo4  1  0.811  0.811  0.000  1.0
  Mo  Mo5  1  0.189  0.189  0.000  1.0
  Br  Br6  1  0.410  0.788  0.197  1.0
  Br  Br7  1  0.590  0.212  0.803  1.0
  Br  Br8  1  0.212  0.410  0.622  1.0
  Br  Br9  1  0.788  0.590  0.378  1.0
  Br  Br10  1  0.934  0.607  0.830  1.0
  Br  Br11  1  0.777  0.104  0.170  1.0
  Br  Br12  1  0.104  0.934  0.328  1.0
  Br  Br13  1  0.607  0.777  0.672  1.0
  Br  Br14  1  0.066  0.393  0.170  1.0
  Br  Br15  1  0.223  0.896  0.830  1.0
  Br  Br16  1  0.896  0.066  0.672  1.0
  Br  Br17  1  0.393  0.223  0.328  1.0
  O  O18  1  0.671  0.671  0.000  1.0
  O  O19  1  0.329  0.329  0.000  1.0
[/CIF]
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