The structure described by MoO3 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and two equivalent O(6) atoms. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one Mo(2) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one Mo(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mo(1) and one Mo(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(1) and one Mo(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to two equivalent Mo(2) atoms. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to two equivalent Mo(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.184
_cell_length_b   7.612
_cell_length_c   7.801
_cell_angle_alpha   90.000
_cell_angle_beta   91.106
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   426.528
_cell_formula_units_Z   8
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  0.748  0.457  0.287  1.0
  Mo  Mo1  1  0.752  0.957  0.213  1.0
  Mo  Mo2  1  0.252  0.543  0.713  1.0
  Mo  Mo3  1  0.248  0.043  0.787  1.0
  Mo  Mo4  1  0.750  0.465  0.791  1.0
  Mo  Mo5  1  0.750  0.965  0.709  1.0
  Mo  Mo6  1  0.250  0.535  0.209  1.0
  Mo  Mo7  1  0.250  0.035  0.291  1.0
  O  O8  1  0.792  0.013  0.498  1.0
  O  O9  1  0.708  0.513  0.002  1.0
  O  O10  1  0.208  0.987  0.502  1.0
  O  O11  1  0.292  0.487  0.998  1.0
  O  O12  1  0.792  0.447  0.504  1.0
  O  O13  1  0.708  0.947  0.996  1.0
  O  O14  1  0.208  0.553  0.496  1.0
  O  O15  1  0.292  0.053  0.004  1.0
  O  O16  1  0.998  0.037  0.210  1.0
  O  O17  1  0.502  0.537  0.290  1.0
  O  O18  1  0.002  0.963  0.790  1.0
  O  O19  1  0.498  0.463  0.710  1.0
  O  O20  1  0.001  0.464  0.215  1.0
  O  O21  1  0.499  0.964  0.285  1.0
  O  O22  1  0.999  0.536  0.785  1.0
  O  O23  1  0.501  0.036  0.715  1.0
  O  O24  1  0.283  0.261  0.293  1.0
  O  O25  1  0.217  0.761  0.207  1.0
  O  O26  1  0.717  0.739  0.707  1.0
  O  O27  1  0.783  0.239  0.793  1.0
  O  O28  1  0.206  0.260  0.730  1.0
  O  O29  1  0.294  0.761  0.770  1.0
  O  O30  1  0.794  0.739  0.270  1.0
  O  O31  1  0.706  0.240  0.230  1.0
[/CIF]
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The structure described by MoO3 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and two equivalent O(6) atoms. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one Mo(2) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one Mo(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mo(1) and one Mo(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(1) and one Mo(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to two equivalent Mo(2) atoms. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to two equivalent Mo(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.184
_cell_length_b   7.612
_cell_length_c   7.801
_cell_angle_alpha   90.000
_cell_angle_beta   91.106
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   426.528
_cell_formula_units_Z   8
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  0.748  0.457  0.287  1.0
  Mo  Mo1  1  0.752  0.957  0.213  1.0
  Mo  Mo2  1  0.252  0.543  0.713  1.0
  Mo  Mo3  1  0.248  0.043  0.787  1.0
  Mo  Mo4  1  0.750  0.465  0.791  1.0
  Mo  Mo5  1  0.750  0.965  0.709  1.0
  Mo  Mo6  1  0.250  0.535  0.209  1.0
  Mo  Mo7  1  0.250  0.035  0.291  1.0
  O  O8  1  0.792  0.013  0.498  1.0
  O  O9  1  0.708  0.513  0.002  1.0
  O  O10  1  0.208  0.987  0.502  1.0
  O  O11  1  0.292  0.487  0.998  1.0
  O  O12  1  0.792  0.447  0.504  1.0
  O  O13  1  0.708  0.947  0.996  1.0
  O  O14  1  0.208  0.553  0.496  1.0
  O  O15  1  0.292  0.053  0.004  1.0
  O  O16  1  0.998  0.037  0.210  1.0
  O  O17  1  0.502  0.537  0.290  1.0
  O  O18  1  0.002  0.963  0.790  1.0
  O  O19  1  0.498  0.463  0.710  1.0
  O  O20  1  0.001  0.464  0.215  1.0
  O  O21  1  0.499  0.964  0.285  1.0
  O  O22  1  0.999  0.536  0.785  1.0
  O  O23  1  0.501  0.036  0.715  1.0
  O  O24  1  0.283  0.261  0.293  1.0
  O  O25  1  0.217  0.761  0.207  1.0
  O  O26  1  0.717  0.739  0.707  1.0
  O  O27  1  0.783  0.239  0.793  1.0
  O  O28  1  0.206  0.260  0.730  1.0
  O  O29  1  0.294  0.761  0.770  1.0
  O  O30  1  0.794  0.739  0.270  1.0
  O  O31  1  0.706  0.240  0.230  1.0
[/CIF]
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