The material structure described by MoO2 crystallizes in the triclinic P-1 space group. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form edge-sharing MoO6 octahedra. In the second Mo site, Mo(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form edge-sharing MoO6 octahedra. In the third Mo site, Mo(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing MoO6 octahedra. In the fourth Mo site, Mo(4) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form edge-sharing MoO6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Mo(1), one Mo(2), and one Mo(3) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Mo(2), one Mo(3), and one Mo(4) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Mo(1), one Mo(3), and one Mo(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Mo(1), one Mo(2), and one Mo(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MoO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.232
_cell_length_b   6.241
_cell_length_c   6.391
_cell_angle_alpha   118.270
_cell_angle_beta   117.962
_cell_angle_gamma   91.424
_symmetry_Int_Tables_number   1
_cell_volume   183.336
_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  0.500  0.000  1.0
  Mo  Mo1  1  0.500  0.500  0.500  1.0
  Mo  Mo2  1  0.000  0.500  0.500  1.0
  Mo  Mo3  1  0.500  0.000  0.000  1.0
  O  O4  1  0.731  0.690  0.451  1.0
  O  O5  1  0.721  0.260  0.449  1.0
  O  O6  1  0.269  0.310  0.549  1.0
  O  O7  1  0.264  0.721  0.952  1.0
  O  O8  1  0.279  0.740  0.551  1.0
  O  O9  1  0.690  0.730  0.949  1.0
  O  O10  1  0.736  0.279  0.048  1.0
  O  O11  1  0.310  0.270  0.051  1.0
[/CIF]
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The material structure described by MoO2 crystallizes in the triclinic P-1 space group. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form edge-sharing MoO6 octahedra. In the second Mo site, Mo(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form edge-sharing MoO6 octahedra. In the third Mo site, Mo(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing MoO6 octahedra. In the fourth Mo site, Mo(4) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form edge-sharing MoO6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Mo(1), one Mo(2), and one Mo(3) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Mo(2), one Mo(3), and one Mo(4) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Mo(1), one Mo(3), and one Mo(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Mo(1), one Mo(2), and one Mo(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MoO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.232
_cell_length_b   6.241
_cell_length_c   6.391
_cell_angle_alpha   118.270
_cell_angle_beta   117.962
_cell_angle_gamma   91.424
_symmetry_Int_Tables_number   1
_cell_volume   183.336
_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  0.500  0.000  1.0
  Mo  Mo1  1  0.500  0.500  0.500  1.0
  Mo  Mo2  1  0.000  0.500  0.500  1.0
  Mo  Mo3  1  0.500  0.000  0.000  1.0
  O  O4  1  0.731  0.690  0.451  1.0
  O  O5  1  0.721  0.260  0.449  1.0
  O  O6  1  0.269  0.310  0.549  1.0
  O  O7  1  0.264  0.721  0.952  1.0
  O  O8  1  0.279  0.740  0.551  1.0
  O  O9  1  0.690  0.730  0.949  1.0
  O  O10  1  0.736  0.279  0.048  1.0
  O  O11  1  0.310  0.270  0.051  1.0
[/CIF]
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