The crystal structure described by LaMn7O12 crystallizes in the monoclinic C2/m space group. La(1) is bonded to two equivalent O(1), two equivalent O(2), four equivalent O(3), and four equivalent O(4) atoms to form LaO12 cuboctahedra that share faces with four equivalent Mn(4)O6 octahedra and faces with four equivalent Mn(5)O6 octahedra. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a square co-planar geometry to four equivalent O(3) atoms. In the second Mn site, Mn(2) is bonded in a square co-planar geometry to four equivalent O(4) atoms. In the third Mn site, Mn(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Mn(4)O6 octahedra, corners with four equivalent Mn(5)O6 octahedra, and faces with two equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 42-43°. In the fifth Mn site, Mn(5) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Mn(5)O6 octahedra, corners with four equivalent Mn(4)O6 octahedra, and faces with two equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 41-42°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one La(1), one Mn(3), and two equivalent Mn(4) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one La(1), one Mn(3), and two equivalent Mn(5) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one La(1), one Mn(1), one Mn(4), and one Mn(5) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one La(1), one Mn(2), one Mn(4), and one Mn(5) atom. is represented by the CIF card [CIF]
data_LaMn7O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.557
_cell_length_b   6.557
_cell_length_c   7.610
_cell_angle_alpha   54.937
_cell_angle_beta   54.937
_cell_angle_gamma   70.511
_symmetry_Int_Tables_number   1
_cell_volume   219.218
_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
  La  La0  1  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.500  0.500  0.000  1.0
  Mn  Mn2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  0.000  0.000  0.500  1.0
  Mn  Mn4  1  0.000  0.500  0.000  1.0
  Mn  Mn5  1  0.500  0.000  0.000  1.0
  Mn  Mn6  1  0.000  0.500  0.500  1.0
  Mn  Mn7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.171  0.171  0.134  1.0
  O  O9  1  0.829  0.829  0.866  1.0
  O  O10  1  0.179  0.179  0.510  1.0
  O  O11  1  0.821  0.821  0.490  1.0
  O  O12  1  0.700  0.317  0.167  1.0
  O  O13  1  0.683  0.300  0.833  1.0
  O  O14  1  0.300  0.683  0.833  1.0
  O  O15  1  0.317  0.700  0.167  1.0
  O  O16  1  0.134  0.485  0.685  1.0
  O  O17  1  0.515  0.866  0.315  1.0
  O  O18  1  0.866  0.515  0.315  1.0
  O  O19  1  0.485  0.134  0.685  1.0
[/CIF]
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The crystal structure described by LaMn7O12 crystallizes in the monoclinic C2/m space group. La(1) is bonded to two equivalent O(1), two equivalent O(2), four equivalent O(3), and four equivalent O(4) atoms to form LaO12 cuboctahedra that share faces with four equivalent Mn(4)O6 octahedra and faces with four equivalent Mn(5)O6 octahedra. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a square co-planar geometry to four equivalent O(3) atoms. In the second Mn site, Mn(2) is bonded in a square co-planar geometry to four equivalent O(4) atoms. In the third Mn site, Mn(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Mn(4)O6 octahedra, corners with four equivalent Mn(5)O6 octahedra, and faces with two equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 42-43°. In the fifth Mn site, Mn(5) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Mn(5)O6 octahedra, corners with four equivalent Mn(4)O6 octahedra, and faces with two equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 41-42°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one La(1), one Mn(3), and two equivalent Mn(4) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one La(1), one Mn(3), and two equivalent Mn(5) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one La(1), one Mn(1), one Mn(4), and one Mn(5) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one La(1), one Mn(2), one Mn(4), and one Mn(5) atom. is represented by the CIF card [CIF]
data_LaMn7O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.557
_cell_length_b   6.557
_cell_length_c   7.610
_cell_angle_alpha   54.937
_cell_angle_beta   54.937
_cell_angle_gamma   70.511
_symmetry_Int_Tables_number   1
_cell_volume   219.218
_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
  La  La0  1  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.500  0.500  0.000  1.0
  Mn  Mn2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  0.000  0.000  0.500  1.0
  Mn  Mn4  1  0.000  0.500  0.000  1.0
  Mn  Mn5  1  0.500  0.000  0.000  1.0
  Mn  Mn6  1  0.000  0.500  0.500  1.0
  Mn  Mn7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.171  0.171  0.134  1.0
  O  O9  1  0.829  0.829  0.866  1.0
  O  O10  1  0.179  0.179  0.510  1.0
  O  O11  1  0.821  0.821  0.490  1.0
  O  O12  1  0.700  0.317  0.167  1.0
  O  O13  1  0.683  0.300  0.833  1.0
  O  O14  1  0.300  0.683  0.833  1.0
  O  O15  1  0.317  0.700  0.167  1.0
  O  O16  1  0.134  0.485  0.685  1.0
  O  O17  1  0.515  0.866  0.315  1.0
  O  O18  1  0.866  0.515  0.315  1.0
  O  O19  1  0.485  0.134  0.685  1.0
[/CIF]
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