The material structure described by MoO3 crystallizes in the monoclinic Pc 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(3), one O(5), two equivalent O(1), and two equivalent O(4) atoms. In the second Mo site, Mo(2) is bonded to one O(3), one O(5), two equivalent O(2), and two equivalent O(6) atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 20-23°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent Mo(1) atoms. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Mo(2) atoms. 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 distorted bent 150 degrees geometry to two equivalent Mo(1) atoms. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Mo(1) and one Mo(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to two equivalent Mo(2) atoms. is represented by the CIF file [CIF]
data_MoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.145
_cell_length_b   5.405
_cell_length_c   5.602
_cell_angle_alpha   90.000
_cell_angle_beta   90.437
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   216.312
_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  0.501  0.495  0.702  1.0
  Mo  Mo1  1  0.501  0.005  0.202  1.0
  Mo  Mo2  1  0.001  0.998  0.036  1.0
  Mo  Mo3  1  0.001  0.502  0.536  1.0
  O  O4  1  0.462  0.232  0.869  1.0
  O  O5  1  0.462  0.268  0.369  1.0
  O  O6  1  0.044  0.234  0.837  1.0
  O  O7  1  0.044  0.266  0.337  1.0
  O  O8  1  0.753  0.074  0.113  1.0
  O  O9  1  0.753  0.426  0.613  1.0
  O  O10  1  0.545  0.784  0.417  1.0
  O  O11  1  0.545  0.716  0.917  1.0
  O  O12  1  0.253  0.924  0.124  1.0
  O  O13  1  0.253  0.576  0.624  1.0
  O  O14  1  0.962  0.748  0.852  1.0
  O  O15  1  0.962  0.752  0.352  1.0
[/CIF]
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The material structure described by MoO3 crystallizes in the monoclinic Pc 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(3), one O(5), two equivalent O(1), and two equivalent O(4) atoms. In the second Mo site, Mo(2) is bonded to one O(3), one O(5), two equivalent O(2), and two equivalent O(6) atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 20-23°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent Mo(1) atoms. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Mo(2) atoms. 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 distorted bent 150 degrees geometry to two equivalent Mo(1) atoms. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Mo(1) and one Mo(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to two equivalent Mo(2) atoms. is represented by the CIF file [CIF]
data_MoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.145
_cell_length_b   5.405
_cell_length_c   5.602
_cell_angle_alpha   90.000
_cell_angle_beta   90.437
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   216.312
_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  0.501  0.495  0.702  1.0
  Mo  Mo1  1  0.501  0.005  0.202  1.0
  Mo  Mo2  1  0.001  0.998  0.036  1.0
  Mo  Mo3  1  0.001  0.502  0.536  1.0
  O  O4  1  0.462  0.232  0.869  1.0
  O  O5  1  0.462  0.268  0.369  1.0
  O  O6  1  0.044  0.234  0.837  1.0
  O  O7  1  0.044  0.266  0.337  1.0
  O  O8  1  0.753  0.074  0.113  1.0
  O  O9  1  0.753  0.426  0.613  1.0
  O  O10  1  0.545  0.784  0.417  1.0
  O  O11  1  0.545  0.716  0.917  1.0
  O  O12  1  0.253  0.924  0.124  1.0
  O  O13  1  0.253  0.576  0.624  1.0
  O  O14  1  0.962  0.748  0.852  1.0
  O  O15  1  0.962  0.752  0.352  1.0
[/CIF]
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