The crystal structure described by PbMn3Mn4O12 crystallizes in the trigonal R-3 space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Mn site, Mn(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, and faces with two equivalent Pb(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 41-42°. In the third Mn site, Mn(3) is bonded to six equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra and faces with two equivalent Pb(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. Pb(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form PbO12 cuboctahedra that share faces with two equivalent Mn(3)O6 octahedra and faces with six equivalent Mn(2)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mn(1), two equivalent Mn(2), and one Pb(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), one Mn(3), and one Pb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn7PbO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.547
_cell_length_b   6.547
_cell_length_c   6.547
_cell_angle_alpha   109.491
_cell_angle_beta   109.491
_cell_angle_gamma   109.491
_symmetry_Int_Tables_number   1
_cell_volume   215.843
_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
  Mn  Mn0  1  0.000  0.500  0.500  1.0
  Mn  Mn1  1  0.500  0.000  0.500  1.0
  Mn  Mn2  1  0.500  0.500  0.000  1.0
  Mn  Mn3  1  0.500  0.000  0.000  1.0
  Mn  Mn4  1  0.000  0.500  0.000  1.0
  Mn  Mn5  1  0.000  0.000  0.500  1.0
  Mn  Mn6  1  0.500  0.500  0.500  1.0
  Pb  Pb7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.192  0.868  0.690  1.0
  O  O9  1  0.690  0.192  0.868  1.0
  O  O10  1  0.868  0.690  0.192  1.0
  O  O11  1  0.808  0.132  0.310  1.0
  O  O12  1  0.310  0.808  0.132  1.0
  O  O13  1  0.132  0.310  0.808  1.0
  O  O14  1  0.181  0.489  0.317  1.0
  O  O15  1  0.317  0.181  0.489  1.0
  O  O16  1  0.489  0.317  0.181  1.0
  O  O17  1  0.819  0.511  0.683  1.0
  O  O18  1  0.683  0.819  0.511  1.0
  O  O19  1  0.511  0.683  0.819  1.0
[/CIF]
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The crystal structure described by PbMn3Mn4O12 crystallizes in the trigonal R-3 space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Mn site, Mn(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, and faces with two equivalent Pb(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 41-42°. In the third Mn site, Mn(3) is bonded to six equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra and faces with two equivalent Pb(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. Pb(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form PbO12 cuboctahedra that share faces with two equivalent Mn(3)O6 octahedra and faces with six equivalent Mn(2)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mn(1), two equivalent Mn(2), and one Pb(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), one Mn(3), and one Pb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn7PbO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.547
_cell_length_b   6.547
_cell_length_c   6.547
_cell_angle_alpha   109.491
_cell_angle_beta   109.491
_cell_angle_gamma   109.491
_symmetry_Int_Tables_number   1
_cell_volume   215.843
_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
  Mn  Mn0  1  0.000  0.500  0.500  1.0
  Mn  Mn1  1  0.500  0.000  0.500  1.0
  Mn  Mn2  1  0.500  0.500  0.000  1.0
  Mn  Mn3  1  0.500  0.000  0.000  1.0
  Mn  Mn4  1  0.000  0.500  0.000  1.0
  Mn  Mn5  1  0.000  0.000  0.500  1.0
  Mn  Mn6  1  0.500  0.500  0.500  1.0
  Pb  Pb7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.192  0.868  0.690  1.0
  O  O9  1  0.690  0.192  0.868  1.0
  O  O10  1  0.868  0.690  0.192  1.0
  O  O11  1  0.808  0.132  0.310  1.0
  O  O12  1  0.310  0.808  0.132  1.0
  O  O13  1  0.132  0.310  0.808  1.0
  O  O14  1  0.181  0.489  0.317  1.0
  O  O15  1  0.317  0.181  0.489  1.0
  O  O16  1  0.489  0.317  0.181  1.0
  O  O17  1  0.819  0.511  0.683  1.0
  O  O18  1  0.683  0.819  0.511  1.0
  O  O19  1  0.511  0.683  0.819  1.0
[/CIF]
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