The material described by MnO2 crystallizes in the trigonal R3m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2) and three equivalent O(1) atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-59°. In the second Mn site, Mn(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Mn(1)O4 tetrahedra and edges with four equivalent Mn(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(2) atoms. In the second O site, O(2) is bonded in a distorted trigonal pyramidal geometry to one Mn(1) and three equivalent Mn(2) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to three equivalent Mn(2) atoms. In the fourth O site, O(4) is bonded in a water-like geometry to two equivalent Mn(2) atoms. is represented by the CIF card [CIF]
data_MnO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.977
_cell_length_b   5.977
_cell_length_c   5.977
_cell_angle_alpha   58.488
_cell_angle_beta   58.488
_cell_angle_gamma   58.488
_symmetry_Int_Tables_number   1
_cell_volume   145.784
_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  0.246  0.246  0.246  1.0
  Mn  Mn1  1  0.628  0.117  0.628  1.0
  Mn  Mn2  1  0.628  0.628  0.117  1.0
  Mn  Mn3  1  0.117  0.628  0.628  1.0
  O  O4  1  0.838  0.373  0.373  1.0
  O  O5  1  0.373  0.373  0.838  1.0
  O  O6  1  0.373  0.838  0.373  1.0
  O  O7  1  0.386  0.386  0.386  1.0
  O  O8  1  0.861  0.861  0.861  1.0
  O  O9  1  0.876  0.422  0.876  1.0
  O  O10  1  0.876  0.876  0.422  1.0
  O  O11  1  0.422  0.876  0.876  1.0
[/CIF]
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The material described by MnO2 crystallizes in the trigonal R3m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2) and three equivalent O(1) atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-59°. In the second Mn site, Mn(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Mn(1)O4 tetrahedra and edges with four equivalent Mn(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(2) atoms. In the second O site, O(2) is bonded in a distorted trigonal pyramidal geometry to one Mn(1) and three equivalent Mn(2) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to three equivalent Mn(2) atoms. In the fourth O site, O(4) is bonded in a water-like geometry to two equivalent Mn(2) atoms. is represented by the CIF card [CIF]
data_MnO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.977
_cell_length_b   5.977
_cell_length_c   5.977
_cell_angle_alpha   58.488
_cell_angle_beta   58.488
_cell_angle_gamma   58.488
_symmetry_Int_Tables_number   1
_cell_volume   145.784
_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  0.246  0.246  0.246  1.0
  Mn  Mn1  1  0.628  0.117  0.628  1.0
  Mn  Mn2  1  0.628  0.628  0.117  1.0
  Mn  Mn3  1  0.117  0.628  0.628  1.0
  O  O4  1  0.838  0.373  0.373  1.0
  O  O5  1  0.373  0.373  0.838  1.0
  O  O6  1  0.373  0.838  0.373  1.0
  O  O7  1  0.386  0.386  0.386  1.0
  O  O8  1  0.861  0.861  0.861  1.0
  O  O9  1  0.876  0.422  0.876  1.0
  O  O10  1  0.876  0.876  0.422  1.0
  O  O11  1  0.422  0.876  0.876  1.0
[/CIF]
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