The material described by MnO2 is Rutile-like structured and crystallizes in the orthorhombic Pnma space group. Mn(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two inequivalent O sites. In the first O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn(1) atoms. In the second O site, O(1) is bonded in a distorted trigonal planar geometry to three equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_MnO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.858
_cell_length_b   4.562
_cell_length_c   9.181
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   119.700
_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
  Mn  Mn0  1  0.250  0.464  0.634  1.0
  Mn  Mn1  1  0.750  0.536  0.366  1.0
  Mn  Mn2  1  0.750  0.964  0.866  1.0
  Mn  Mn3  1  0.250  0.036  0.134  1.0
  O  O4  1  0.250  0.160  0.775  1.0
  O  O5  1  0.750  0.840  0.225  1.0
  O  O6  1  0.750  0.660  0.725  1.0
  O  O7  1  0.250  0.340  0.275  1.0
  O  O8  1  0.250  0.784  0.969  1.0
  O  O9  1  0.750  0.216  0.031  1.0
  O  O10  1  0.250  0.716  0.469  1.0
  O  O11  1  0.750  0.284  0.531  1.0
[/CIF]
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The material described by MnO2 is Rutile-like structured and crystallizes in the orthorhombic Pnma space group. Mn(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two inequivalent O sites. In the first O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn(1) atoms. In the second O site, O(1) is bonded in a distorted trigonal planar geometry to three equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_MnO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.858
_cell_length_b   4.562
_cell_length_c   9.181
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   119.700
_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
  Mn  Mn0  1  0.250  0.464  0.634  1.0
  Mn  Mn1  1  0.750  0.536  0.366  1.0
  Mn  Mn2  1  0.750  0.964  0.866  1.0
  Mn  Mn3  1  0.250  0.036  0.134  1.0
  O  O4  1  0.250  0.160  0.775  1.0
  O  O5  1  0.750  0.840  0.225  1.0
  O  O6  1  0.750  0.660  0.725  1.0
  O  O7  1  0.250  0.340  0.275  1.0
  O  O8  1  0.250  0.784  0.969  1.0
  O  O9  1  0.750  0.216  0.031  1.0
  O  O10  1  0.250  0.716  0.469  1.0
  O  O11  1  0.750  0.284  0.531  1.0
[/CIF]
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