The structure described by MnO2 crystallizes in the orthorhombic Cmcm space group. Mn(1) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 0-50°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a square co-planar geometry to four equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a bent 120 degrees geometry to two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.932
_cell_length_b   4.932
_cell_length_c   9.590
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   145.806
_symmetry_Int_Tables_number   1
_cell_volume   131.086
_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  0.135  0.865  0.424  1.0
  Mn  Mn1  1  0.865  0.135  0.924  1.0
  Mn  Mn2  1  0.865  0.135  0.576  1.0
  Mn  Mn3  1  0.135  0.865  0.076  1.0
  O  O4  1  0.762  0.238  0.108  1.0
  O  O5  1  0.238  0.762  0.892  1.0
  O  O6  1  0.500  0.500  0.000  1.0
  O  O7  1  0.762  0.238  0.392  1.0
  O  O8  1  0.948  0.052  0.750  1.0
  O  O9  1  0.500  0.500  0.500  1.0
  O  O10  1  0.052  0.948  0.250  1.0
  O  O11  1  0.238  0.762  0.608  1.0
[/CIF]
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The structure described by MnO2 crystallizes in the orthorhombic Cmcm space group. Mn(1) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 0-50°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a square co-planar geometry to four equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a bent 120 degrees geometry to two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.932
_cell_length_b   4.932
_cell_length_c   9.590
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   145.806
_symmetry_Int_Tables_number   1
_cell_volume   131.086
_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  0.135  0.865  0.424  1.0
  Mn  Mn1  1  0.865  0.135  0.924  1.0
  Mn  Mn2  1  0.865  0.135  0.576  1.0
  Mn  Mn3  1  0.135  0.865  0.076  1.0
  O  O4  1  0.762  0.238  0.108  1.0
  O  O5  1  0.238  0.762  0.892  1.0
  O  O6  1  0.500  0.500  0.000  1.0
  O  O7  1  0.762  0.238  0.392  1.0
  O  O8  1  0.948  0.052  0.750  1.0
  O  O9  1  0.500  0.500  0.500  1.0
  O  O10  1  0.052  0.948  0.250  1.0
  O  O11  1  0.238  0.762  0.608  1.0
[/CIF]
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