The material structure described by MoO2 crystallizes in the orthorhombic Imma space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form corner-sharing MoO4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-57°. In the second Mo site, Mo(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MoO6 octahedra that share corners with six equivalent Mo(1)O4 tetrahedra and edges with two equivalent Mo(2)O6 octahedra. There are two 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 trigonal planar geometry to one Mo(1) and two equivalent Mo(2) atoms. is represented by the CIF file [CIF]
data_MoO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.253
_cell_length_b   6.253
_cell_length_c   6.253
_cell_angle_alpha   121.855
_cell_angle_beta   115.079
_cell_angle_gamma   92.773
_symmetry_Int_Tables_number   1
_cell_volume   175.913
_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  0.630  0.880  0.750  1.0
  Mo  Mo1  1  0.370  0.120  0.250  1.0
  Mo  Mo2  1  0.000  0.500  0.500  1.0
  Mo  Mo3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.714  0.255  0.459  1.0
  O  O5  1  0.249  0.731  0.981  1.0
  O  O6  1  0.296  0.255  0.041  1.0
  O  O7  1  0.249  0.268  0.519  1.0
  O  O8  1  0.751  0.732  0.481  1.0
  O  O9  1  0.751  0.269  0.019  1.0
  O  O10  1  0.704  0.745  0.959  1.0
  O  O11  1  0.286  0.745  0.541  1.0
[/CIF]
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The material structure described by MoO2 crystallizes in the orthorhombic Imma space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form corner-sharing MoO4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-57°. In the second Mo site, Mo(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MoO6 octahedra that share corners with six equivalent Mo(1)O4 tetrahedra and edges with two equivalent Mo(2)O6 octahedra. There are two 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 trigonal planar geometry to one Mo(1) and two equivalent Mo(2) atoms. is represented by the CIF file [CIF]
data_MoO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.253
_cell_length_b   6.253
_cell_length_c   6.253
_cell_angle_alpha   121.855
_cell_angle_beta   115.079
_cell_angle_gamma   92.773
_symmetry_Int_Tables_number   1
_cell_volume   175.913
_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  0.630  0.880  0.750  1.0
  Mo  Mo1  1  0.370  0.120  0.250  1.0
  Mo  Mo2  1  0.000  0.500  0.500  1.0
  Mo  Mo3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.714  0.255  0.459  1.0
  O  O5  1  0.249  0.731  0.981  1.0
  O  O6  1  0.296  0.255  0.041  1.0
  O  O7  1  0.249  0.268  0.519  1.0
  O  O8  1  0.751  0.732  0.481  1.0
  O  O9  1  0.751  0.269  0.019  1.0
  O  O10  1  0.704  0.745  0.959  1.0
  O  O11  1  0.286  0.745  0.541  1.0
[/CIF]
.