The compound described by MoO3 crystallizes in the triclinic P1 space group. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(10), one O(12), one O(3), one O(4), one O(7), and one O(8) atom to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 8-30°. In the second Mo site, Mo(2) is bonded to one O(11), one O(3), one O(4), one O(7), one O(8), and one O(9) atom to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 8-31°. In the third Mo site, Mo(3) is bonded to one O(1), one O(11), one O(2), one O(5), one O(6), and one O(9) atom to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 2-39°. In the fourth Mo site, Mo(4) is bonded to one O(1), one O(10), one O(12), one O(2), one O(5), and one O(6) atom to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 2-39°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mo(3) and one Mo(4) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Mo(3) and one Mo(4) atom. In the third O site, O(3) is bonded in a linear 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 linear geometry to one Mo(3) and one Mo(4) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mo(3) and one Mo(4) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Mo(1) and one Mo(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Mo(1) and one Mo(2) atom. In the ninth O site, O(9) is bonded in a linear geometry to one Mo(2) and one Mo(3) atom. In the tenth O site, O(10) is bonded in a linear geometry to one Mo(1) and one Mo(4) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Mo(2) and one Mo(3) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Mo(1) and one Mo(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.400
_cell_length_b   5.440
_cell_length_c   7.797
_cell_angle_alpha   89.524
_cell_angle_beta   89.107
_cell_angle_gamma   87.865
_symmetry_Int_Tables_number   1
_cell_volume   228.856
_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  0.477  0.990  0.975  1.0
  Mo  Mo1  1  0.968  0.481  0.985  1.0
  Mo  Mo2  1  0.979  0.487  0.475  1.0
  Mo  Mo3  1  0.462  0.997  0.485  1.0
  O  O4  1  0.288  0.287  0.539  1.0
  O  O5  1  0.789  0.227  0.473  1.0
  O  O6  1  0.233  0.782  0.975  1.0
  O  O7  1  0.735  0.730  0.038  1.0
  O  O8  1  0.736  0.731  0.482  1.0
  O  O9  1  0.229  0.783  0.532  1.0
  O  O10  1  0.786  0.222  0.034  1.0
  O  O11  1  0.290  0.282  0.981  1.0
  O  O12  1  0.949  0.493  0.758  1.0
  O  O13  1  0.448  0.009  0.258  1.0
  O  O14  1  0.067  0.507  0.254  1.0
  O  O15  1  0.566  0.992  0.754  1.0
[/CIF]
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The compound described by MoO3 crystallizes in the triclinic P1 space group. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(10), one O(12), one O(3), one O(4), one O(7), and one O(8) atom to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 8-30°. In the second Mo site, Mo(2) is bonded to one O(11), one O(3), one O(4), one O(7), one O(8), and one O(9) atom to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 8-31°. In the third Mo site, Mo(3) is bonded to one O(1), one O(11), one O(2), one O(5), one O(6), and one O(9) atom to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 2-39°. In the fourth Mo site, Mo(4) is bonded to one O(1), one O(10), one O(12), one O(2), one O(5), and one O(6) atom to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 2-39°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mo(3) and one Mo(4) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Mo(3) and one Mo(4) atom. In the third O site, O(3) is bonded in a linear 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 linear geometry to one Mo(3) and one Mo(4) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mo(3) and one Mo(4) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Mo(1) and one Mo(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Mo(1) and one Mo(2) atom. In the ninth O site, O(9) is bonded in a linear geometry to one Mo(2) and one Mo(3) atom. In the tenth O site, O(10) is bonded in a linear geometry to one Mo(1) and one Mo(4) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Mo(2) and one Mo(3) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Mo(1) and one Mo(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.400
_cell_length_b   5.440
_cell_length_c   7.797
_cell_angle_alpha   89.524
_cell_angle_beta   89.107
_cell_angle_gamma   87.865
_symmetry_Int_Tables_number   1
_cell_volume   228.856
_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  0.477  0.990  0.975  1.0
  Mo  Mo1  1  0.968  0.481  0.985  1.0
  Mo  Mo2  1  0.979  0.487  0.475  1.0
  Mo  Mo3  1  0.462  0.997  0.485  1.0
  O  O4  1  0.288  0.287  0.539  1.0
  O  O5  1  0.789  0.227  0.473  1.0
  O  O6  1  0.233  0.782  0.975  1.0
  O  O7  1  0.735  0.730  0.038  1.0
  O  O8  1  0.736  0.731  0.482  1.0
  O  O9  1  0.229  0.783  0.532  1.0
  O  O10  1  0.786  0.222  0.034  1.0
  O  O11  1  0.290  0.282  0.981  1.0
  O  O12  1  0.949  0.493  0.758  1.0
  O  O13  1  0.448  0.009  0.258  1.0
  O  O14  1  0.067  0.507  0.254  1.0
  O  O15  1  0.566  0.992  0.754  1.0
[/CIF]
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