The material described by KMn6O12 crystallizes in the tetragonal I4/m space group. K(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(1) and two equivalent Mn(2) atoms. In the second O site, O(2) is bonded to one K(1), one Mn(1), and two equivalent Mn(2) atoms to form a mixture of distorted corner and edge-sharing OKMn3 trigonal pyramids. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent K(1), one Mn(1), and two equivalent Mn(2) 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 CIF card [CIF]
data_KMn6O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.172
_cell_length_b   8.172
_cell_length_c   8.172
_cell_angle_alpha   106.153
_cell_angle_beta   106.153
_cell_angle_gamma   116.333
_symmetry_Int_Tables_number   1
_cell_volume   415.467
_cell_formula_units_Z   2
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
  K  K0  1  0.292  0.292  0.000  1.0
  K  K1  1  0.708  0.708  0.000  1.0
  Mn  Mn2  1  0.667  0.849  0.515  1.0
  Mn  Mn3  1  0.485  1.000  0.818  1.0
  Mn  Mn4  1  0.818  0.333  0.818  1.0
  Mn  Mn5  1  0.515  0.000  0.182  1.0
  Mn  Mn6  1  0.667  0.485  0.485  1.0
  Mn  Mn7  1  0.333  0.151  0.485  1.0
  Mn  Mn8  1  0.333  0.515  0.515  1.0
  Mn  Mn9  1  1.000  0.182  0.515  1.0
  Mn  Mn10  1  0.151  0.667  0.818  1.0
  Mn  Mn11  1  0.182  0.667  0.182  1.0
  Mn  Mn12  1  0.849  0.333  0.182  1.0
  Mn  Mn13  1  0.000  0.818  0.485  1.0
  O  O14  1  0.663  0.042  0.705  1.0
  O  O15  1  0.322  0.963  0.951  1.0
  O  O16  1  0.654  0.298  0.952  1.0
  O  O17  1  0.709  0.001  0.376  1.0
  O  O18  1  0.625  0.333  0.624  1.0
  O  O19  1  0.291  0.999  0.624  1.0
  O  O20  1  0.678  0.037  0.049  1.0
  O  O21  1  0.337  0.958  0.295  1.0
  O  O22  1  0.667  0.291  0.292  1.0
  O  O23  1  0.298  0.346  0.644  1.0
  O  O24  1  0.963  0.011  0.641  1.0
  O  O25  1  0.630  0.678  0.641  1.0
  O  O26  1  0.037  0.989  0.359  1.0
  O  O27  1  0.702  0.654  0.356  1.0
  O  O28  1  0.370  0.322  0.359  1.0
  O  O29  1  0.999  0.375  0.708  1.0
  O  O30  1  0.333  0.709  0.708  1.0
  O  O31  1  0.989  0.630  0.951  1.0
  O  O32  1  0.375  0.667  0.376  1.0
  O  O33  1  0.042  0.337  0.379  1.0
  O  O34  1  0.958  0.663  0.621  1.0
  O  O35  1  0.011  0.370  0.049  1.0
  O  O36  1  0.346  0.702  0.048  1.0
  O  O37  1  0.001  0.625  0.292  1.0
[/CIF]
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The material described by KMn6O12 crystallizes in the tetragonal I4/m space group. K(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(1) and two equivalent Mn(2) atoms. In the second O site, O(2) is bonded to one K(1), one Mn(1), and two equivalent Mn(2) atoms to form a mixture of distorted corner and edge-sharing OKMn3 trigonal pyramids. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent K(1), one Mn(1), and two equivalent Mn(2) 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 CIF card [CIF]
data_KMn6O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.172
_cell_length_b   8.172
_cell_length_c   8.172
_cell_angle_alpha   106.153
_cell_angle_beta   106.153
_cell_angle_gamma   116.333
_symmetry_Int_Tables_number   1
_cell_volume   415.467
_cell_formula_units_Z   2
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
  K  K0  1  0.292  0.292  0.000  1.0
  K  K1  1  0.708  0.708  0.000  1.0
  Mn  Mn2  1  0.667  0.849  0.515  1.0
  Mn  Mn3  1  0.485  1.000  0.818  1.0
  Mn  Mn4  1  0.818  0.333  0.818  1.0
  Mn  Mn5  1  0.515  0.000  0.182  1.0
  Mn  Mn6  1  0.667  0.485  0.485  1.0
  Mn  Mn7  1  0.333  0.151  0.485  1.0
  Mn  Mn8  1  0.333  0.515  0.515  1.0
  Mn  Mn9  1  1.000  0.182  0.515  1.0
  Mn  Mn10  1  0.151  0.667  0.818  1.0
  Mn  Mn11  1  0.182  0.667  0.182  1.0
  Mn  Mn12  1  0.849  0.333  0.182  1.0
  Mn  Mn13  1  0.000  0.818  0.485  1.0
  O  O14  1  0.663  0.042  0.705  1.0
  O  O15  1  0.322  0.963  0.951  1.0
  O  O16  1  0.654  0.298  0.952  1.0
  O  O17  1  0.709  0.001  0.376  1.0
  O  O18  1  0.625  0.333  0.624  1.0
  O  O19  1  0.291  0.999  0.624  1.0
  O  O20  1  0.678  0.037  0.049  1.0
  O  O21  1  0.337  0.958  0.295  1.0
  O  O22  1  0.667  0.291  0.292  1.0
  O  O23  1  0.298  0.346  0.644  1.0
  O  O24  1  0.963  0.011  0.641  1.0
  O  O25  1  0.630  0.678  0.641  1.0
  O  O26  1  0.037  0.989  0.359  1.0
  O  O27  1  0.702  0.654  0.356  1.0
  O  O28  1  0.370  0.322  0.359  1.0
  O  O29  1  0.999  0.375  0.708  1.0
  O  O30  1  0.333  0.709  0.708  1.0
  O  O31  1  0.989  0.630  0.951  1.0
  O  O32  1  0.375  0.667  0.376  1.0
  O  O33  1  0.042  0.337  0.379  1.0
  O  O34  1  0.958  0.663  0.621  1.0
  O  O35  1  0.011  0.370  0.049  1.0
  O  O36  1  0.346  0.702  0.048  1.0
  O  O37  1  0.001  0.625  0.292  1.0
[/CIF]
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