The compound described by MnO2 is Rutile-like structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(4), two equivalent O(3), and three equivalent O(2) atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. In the second Mn site, Mn(2) is bonded to one O(3), two equivalent O(4), and three equivalent O(1) atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn(2) atoms. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar 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   2.847
_cell_length_b   8.479
_cell_length_c   10.169
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   245.479
_cell_formula_units_Z   8
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  0.750  0.946  0.885  1.0
  Mn  Mn1  1  0.750  0.446  0.615  1.0
  Mn  Mn2  1  0.250  0.054  0.115  1.0
  Mn  Mn3  1  0.250  0.554  0.385  1.0
  Mn  Mn4  1  0.750  0.915  0.400  1.0
  Mn  Mn5  1  0.250  0.585  0.900  1.0
  Mn  Mn6  1  0.750  0.415  0.100  1.0
  Mn  Mn7  1  0.250  0.085  0.600  1.0
  O  O8  1  0.750  0.117  0.480  1.0
  O  O9  1  0.250  0.584  0.571  1.0
  O  O10  1  0.750  0.196  0.149  1.0
  O  O11  1  0.250  0.304  0.649  1.0
  O  O12  1  0.250  0.883  0.520  1.0
  O  O13  1  0.250  0.467  0.213  1.0
  O  O14  1  0.250  0.804  0.851  1.0
  O  O15  1  0.750  0.916  0.071  1.0
  O  O16  1  0.750  0.617  0.020  1.0
  O  O17  1  0.750  0.533  0.787  1.0
  O  O18  1  0.250  0.967  0.287  1.0
  O  O19  1  0.250  0.383  0.980  1.0
  O  O20  1  0.750  0.033  0.713  1.0
  O  O21  1  0.750  0.416  0.429  1.0
  O  O22  1  0.250  0.084  0.929  1.0
  O  O23  1  0.750  0.696  0.351  1.0
[/CIF]
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The compound described by MnO2 is Rutile-like structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(4), two equivalent O(3), and three equivalent O(2) atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. In the second Mn site, Mn(2) is bonded to one O(3), two equivalent O(4), and three equivalent O(1) atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn(2) atoms. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar 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   2.847
_cell_length_b   8.479
_cell_length_c   10.169
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   245.479
_cell_formula_units_Z   8
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  0.750  0.946  0.885  1.0
  Mn  Mn1  1  0.750  0.446  0.615  1.0
  Mn  Mn2  1  0.250  0.054  0.115  1.0
  Mn  Mn3  1  0.250  0.554  0.385  1.0
  Mn  Mn4  1  0.750  0.915  0.400  1.0
  Mn  Mn5  1  0.250  0.585  0.900  1.0
  Mn  Mn6  1  0.750  0.415  0.100  1.0
  Mn  Mn7  1  0.250  0.085  0.600  1.0
  O  O8  1  0.750  0.117  0.480  1.0
  O  O9  1  0.250  0.584  0.571  1.0
  O  O10  1  0.750  0.196  0.149  1.0
  O  O11  1  0.250  0.304  0.649  1.0
  O  O12  1  0.250  0.883  0.520  1.0
  O  O13  1  0.250  0.467  0.213  1.0
  O  O14  1  0.250  0.804  0.851  1.0
  O  O15  1  0.750  0.916  0.071  1.0
  O  O16  1  0.750  0.617  0.020  1.0
  O  O17  1  0.750  0.533  0.787  1.0
  O  O18  1  0.250  0.967  0.287  1.0
  O  O19  1  0.250  0.383  0.980  1.0
  O  O20  1  0.750  0.033  0.713  1.0
  O  O21  1  0.750  0.416  0.429  1.0
  O  O22  1  0.250  0.084  0.929  1.0
  O  O23  1  0.750  0.696  0.351  1.0
[/CIF]
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