The crystal structure described by NaMn7O12 crystallizes in the cubic Im-3 space group. Na(1) is bonded to twelve equivalent O(1) atoms to form NaO12 cuboctahedra that share faces with eight equivalent Mn(1)O6 octahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and faces with two equivalent Na(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. In the second Mn site, Mn(2) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded in a 3-coordinate geometry to one Na(1), one Mn(2), and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_NaMn7O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.449
_cell_length_b   6.449
_cell_length_c   6.449
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   206.431
_cell_formula_units_Z   1
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
  Na  Na0  1  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.500  0.000  0.000  1.0
  Mn  Mn2  1  0.000  0.500  0.000  1.0
  Mn  Mn3  1  0.000  0.500  0.500  1.0
  Mn  Mn4  1  0.500  0.500  0.500  1.0
  Mn  Mn5  1  0.000  0.000  0.500  1.0
  Mn  Mn6  1  0.500  0.500  0.000  1.0
  Mn  Mn7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.815  0.129  0.314  1.0
  O  O9  1  0.815  0.501  0.686  1.0
  O  O10  1  0.871  0.686  0.185  1.0
  O  O11  1  0.499  0.314  0.185  1.0
  O  O12  1  0.314  0.815  0.129  1.0
  O  O13  1  0.185  0.871  0.686  1.0
  O  O14  1  0.686  0.815  0.501  1.0
  O  O15  1  0.185  0.499  0.314  1.0
  O  O16  1  0.129  0.314  0.815  1.0
  O  O17  1  0.314  0.185  0.499  1.0
  O  O18  1  0.686  0.185  0.871  1.0
  O  O19  1  0.501  0.686  0.815  1.0
[/CIF]
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The crystal structure described by NaMn7O12 crystallizes in the cubic Im-3 space group. Na(1) is bonded to twelve equivalent O(1) atoms to form NaO12 cuboctahedra that share faces with eight equivalent Mn(1)O6 octahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and faces with two equivalent Na(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. In the second Mn site, Mn(2) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded in a 3-coordinate geometry to one Na(1), one Mn(2), and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_NaMn7O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.449
_cell_length_b   6.449
_cell_length_c   6.449
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   206.431
_cell_formula_units_Z   1
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
  Na  Na0  1  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.500  0.000  0.000  1.0
  Mn  Mn2  1  0.000  0.500  0.000  1.0
  Mn  Mn3  1  0.000  0.500  0.500  1.0
  Mn  Mn4  1  0.500  0.500  0.500  1.0
  Mn  Mn5  1  0.000  0.000  0.500  1.0
  Mn  Mn6  1  0.500  0.500  0.000  1.0
  Mn  Mn7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.815  0.129  0.314  1.0
  O  O9  1  0.815  0.501  0.686  1.0
  O  O10  1  0.871  0.686  0.185  1.0
  O  O11  1  0.499  0.314  0.185  1.0
  O  O12  1  0.314  0.815  0.129  1.0
  O  O13  1  0.185  0.871  0.686  1.0
  O  O14  1  0.686  0.815  0.501  1.0
  O  O15  1  0.185  0.499  0.314  1.0
  O  O16  1  0.129  0.314  0.815  1.0
  O  O17  1  0.314  0.185  0.499  1.0
  O  O18  1  0.686  0.185  0.871  1.0
  O  O19  1  0.501  0.686  0.815  1.0
[/CIF]
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