The structure described by MnO2 is Rutile-like structured and crystallizes in the tetragonal P4_2/m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing MnO6 octahedra. In the second Mn site, Mn(2) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to three equivalent Mn(2) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mn(2) and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mn(1) and two equivalent Mn(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.856
_cell_length_b   9.327
_cell_length_c   9.327
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   248.416
_cell_formula_units_Z   6
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  0.500  0.500  0.000  1.0
  Mn  Mn1  1  0.000  0.000  0.500  1.0
  Mn  Mn2  1  0.500  0.982  0.765  1.0
  Mn  Mn3  1  0.500  0.018  0.235  1.0
  Mn  Mn4  1  0.000  0.765  0.018  1.0
  Mn  Mn5  1  0.000  0.235  0.982  1.0
  O  O6  1  0.500  0.846  0.915  1.0
  O  O7  1  0.500  0.154  0.085  1.0
  O  O8  1  0.000  0.915  0.154  1.0
  O  O9  1  0.000  0.085  0.846  1.0
  O  O10  1  0.500  0.905  0.405  1.0
  O  O11  1  0.500  0.095  0.595  1.0
  O  O12  1  0.000  0.405  0.095  1.0
  O  O13  1  0.000  0.595  0.905  1.0
  O  O14  1  0.500  0.331  0.887  1.0
  O  O15  1  0.500  0.669  0.113  1.0
  O  O16  1  0.000  0.887  0.669  1.0
  O  O17  1  0.000  0.113  0.331  1.0
[/CIF]
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The structure described by MnO2 is Rutile-like structured and crystallizes in the tetragonal P4_2/m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing MnO6 octahedra. In the second Mn site, Mn(2) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to three equivalent Mn(2) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mn(2) and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mn(1) and two equivalent Mn(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.856
_cell_length_b   9.327
_cell_length_c   9.327
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   248.416
_cell_formula_units_Z   6
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  0.500  0.500  0.000  1.0
  Mn  Mn1  1  0.000  0.000  0.500  1.0
  Mn  Mn2  1  0.500  0.982  0.765  1.0
  Mn  Mn3  1  0.500  0.018  0.235  1.0
  Mn  Mn4  1  0.000  0.765  0.018  1.0
  Mn  Mn5  1  0.000  0.235  0.982  1.0
  O  O6  1  0.500  0.846  0.915  1.0
  O  O7  1  0.500  0.154  0.085  1.0
  O  O8  1  0.000  0.915  0.154  1.0
  O  O9  1  0.000  0.085  0.846  1.0
  O  O10  1  0.500  0.905  0.405  1.0
  O  O11  1  0.500  0.095  0.595  1.0
  O  O12  1  0.000  0.405  0.095  1.0
  O  O13  1  0.000  0.595  0.905  1.0
  O  O14  1  0.500  0.331  0.887  1.0
  O  O15  1  0.500  0.669  0.113  1.0
  O  O16  1  0.000  0.887  0.669  1.0
  O  O17  1  0.000  0.113  0.331  1.0
[/CIF]
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