The material structure described by MoO3 crystallizes in the orthorhombic Pnma space group. Mo(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 26-27°. There are two 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 bent 150 degrees geometry to two equivalent Mo(1) atoms. is represented by the CIF card [CIF]
data_MoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.161
_cell_length_b   5.299
_cell_length_c   7.380
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   201.810
_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  0.500  0.000  0.000  1.0
  Mo  Mo1  1  0.000  0.500  0.000  1.0
  Mo  Mo2  1  0.000  0.500  0.500  1.0
  Mo  Mo3  1  0.500  0.000  0.500  1.0
  O  O4  1  0.711  0.286  0.458  1.0
  O  O5  1  0.211  0.214  0.542  1.0
  O  O6  1  0.789  0.786  0.042  1.0
  O  O7  1  0.289  0.714  0.958  1.0
  O  O8  1  0.289  0.714  0.542  1.0
  O  O9  1  0.789  0.786  0.458  1.0
  O  O10  1  0.211  0.214  0.958  1.0
  O  O11  1  0.711  0.286  0.042  1.0
  O  O12  1  0.084  0.488  0.250  1.0
  O  O13  1  0.584  0.012  0.750  1.0
  O  O14  1  0.416  0.988  0.250  1.0
  O  O15  1  0.916  0.512  0.750  1.0
[/CIF]
.
The material structure described by MoO3 crystallizes in the orthorhombic Pnma space group. Mo(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 26-27°. There are two 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 bent 150 degrees geometry to two equivalent Mo(1) atoms. is represented by the CIF card [CIF]
data_MoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.161
_cell_length_b   5.299
_cell_length_c   7.380
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   201.810
_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  0.500  0.000  0.000  1.0
  Mo  Mo1  1  0.000  0.500  0.000  1.0
  Mo  Mo2  1  0.000  0.500  0.500  1.0
  Mo  Mo3  1  0.500  0.000  0.500  1.0
  O  O4  1  0.711  0.286  0.458  1.0
  O  O5  1  0.211  0.214  0.542  1.0
  O  O6  1  0.789  0.786  0.042  1.0
  O  O7  1  0.289  0.714  0.958  1.0
  O  O8  1  0.289  0.714  0.542  1.0
  O  O9  1  0.789  0.786  0.458  1.0
  O  O10  1  0.211  0.214  0.958  1.0
  O  O11  1  0.711  0.286  0.042  1.0
  O  O12  1  0.084  0.488  0.250  1.0
  O  O13  1  0.584  0.012  0.750  1.0
  O  O14  1  0.416  0.988  0.250  1.0
  O  O15  1  0.916  0.512  0.750  1.0
[/CIF]
.