The crystal structure described by Mo2O3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form a mixture of corner and edge-sharing MoO6 octahedra. The corner-sharing octahedra are not tilted. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mo(2) and four equivalent Mo(1) atoms to form OMo6 octahedra that share corners with four equivalent O(3)Mo5 square pyramids, edges with two equivalent O(1)Mo6 octahedra, and edges with six equivalent O(3)Mo5 square pyramids. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Mo(1) and two equivalent Mo(2) atoms. In the third O site, O(3) is bonded to two equivalent Mo(2) and three equivalent Mo(1) atoms to form OMo5 square pyramids that share corners with two equivalent O(1)Mo6 octahedra, edges with three equivalent O(1)Mo6 octahedra, and edges with four equivalent O(3)Mo5 square pyramids. The corner-sharing octahedral tilt angles are 7°. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to two equivalent Mo(2) atoms. is represented by the CIF file [CIF]
data_Mo2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.667
_cell_length_b   5.667
_cell_length_c   16.225
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.279
_symmetry_Int_Tables_number   1
_cell_volume   289.262
_cell_formula_units_Z   4
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  0.633  0.367  0.045  1.0
  Mo  Mo1  1  0.367  0.633  0.955  1.0
  Mo  Mo2  1  0.633  0.367  0.455  1.0
  Mo  Mo3  1  0.367  0.633  0.545  1.0
  Mo  Mo4  1  0.100  0.900  0.644  1.0
  Mo  Mo5  1  0.900  0.100  0.356  1.0
  Mo  Mo6  1  0.900  0.100  0.144  1.0
  Mo  Mo7  1  0.100  0.900  0.856  1.0
  O  O8  1  0.000  0.000  0.500  1.0
  O  O9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.483  0.517  0.852  1.0
  O  O11  1  0.517  0.483  0.148  1.0
  O  O12  1  0.517  0.483  0.352  1.0
  O  O13  1  0.483  0.517  0.648  1.0
  O  O14  1  0.741  0.259  0.927  1.0
  O  O15  1  0.259  0.741  0.073  1.0
  O  O16  1  0.259  0.741  0.427  1.0
  O  O17  1  0.741  0.259  0.573  1.0
  O  O18  1  0.186  0.814  0.750  1.0
  O  O19  1  0.814  0.186  0.250  1.0
[/CIF]
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The crystal structure described by Mo2O3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form a mixture of corner and edge-sharing MoO6 octahedra. The corner-sharing octahedra are not tilted. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mo(2) and four equivalent Mo(1) atoms to form OMo6 octahedra that share corners with four equivalent O(3)Mo5 square pyramids, edges with two equivalent O(1)Mo6 octahedra, and edges with six equivalent O(3)Mo5 square pyramids. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Mo(1) and two equivalent Mo(2) atoms. In the third O site, O(3) is bonded to two equivalent Mo(2) and three equivalent Mo(1) atoms to form OMo5 square pyramids that share corners with two equivalent O(1)Mo6 octahedra, edges with three equivalent O(1)Mo6 octahedra, and edges with four equivalent O(3)Mo5 square pyramids. The corner-sharing octahedral tilt angles are 7°. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to two equivalent Mo(2) atoms. is represented by the CIF file [CIF]
data_Mo2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.667
_cell_length_b   5.667
_cell_length_c   16.225
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.279
_symmetry_Int_Tables_number   1
_cell_volume   289.262
_cell_formula_units_Z   4
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  0.633  0.367  0.045  1.0
  Mo  Mo1  1  0.367  0.633  0.955  1.0
  Mo  Mo2  1  0.633  0.367  0.455  1.0
  Mo  Mo3  1  0.367  0.633  0.545  1.0
  Mo  Mo4  1  0.100  0.900  0.644  1.0
  Mo  Mo5  1  0.900  0.100  0.356  1.0
  Mo  Mo6  1  0.900  0.100  0.144  1.0
  Mo  Mo7  1  0.100  0.900  0.856  1.0
  O  O8  1  0.000  0.000  0.500  1.0
  O  O9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.483  0.517  0.852  1.0
  O  O11  1  0.517  0.483  0.148  1.0
  O  O12  1  0.517  0.483  0.352  1.0
  O  O13  1  0.483  0.517  0.648  1.0
  O  O14  1  0.741  0.259  0.927  1.0
  O  O15  1  0.259  0.741  0.073  1.0
  O  O16  1  0.259  0.741  0.427  1.0
  O  O17  1  0.741  0.259  0.573  1.0
  O  O18  1  0.186  0.814  0.750  1.0
  O  O19  1  0.814  0.186  0.250  1.0
[/CIF]
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