The structure described by La4MnO8 crystallizes in the tetragonal I4_1/amd space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to two equivalent O(2), three equivalent O(1), and four equivalent O(3) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent O(2), and four equivalent O(3) atoms. Mn(1) is bonded in an octahedral geometry to two equivalent O(2) and four equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent La(2) and three equivalent La(1) atoms. In the second O site, O(2) is bonded to two equivalent La(1), three equivalent La(2), and one Mn(1) atom to form distorted OLa5Mn octahedra that share corners with five equivalent O(2)La5Mn octahedra, corners with twelve equivalent O(3)La4Mn square pyramids, edges with two equivalent O(2)La5Mn octahedra, and faces with four equivalent O(3)La4Mn square pyramids. The corner-sharing octahedral tilt angles range from 0-17°. In the third O site, O(3) is bonded to two equivalent La(1), two equivalent La(2), and one Mn(1) atom to form distorted OLa4Mn square pyramids that share corners with six equivalent O(2)La5Mn octahedra,  a cornercorner with one O(3)La4Mn square pyramid, edges with four equivalent O(3)La4Mn square pyramids, faces with two equivalent O(2)La5Mn octahedra, and faces with two equivalent O(3)La4Mn square pyramids. The corner-sharing octahedral tilt angles range from 49-52°. is represented by the CIF card [CIF]
data_La4MnO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.386
_cell_length_b   5.386
_cell_length_c   13.317
_cell_angle_alpha   78.331
_cell_angle_beta   78.336
_cell_angle_gamma   90.005
_symmetry_Int_Tables_number   1
_cell_volume   370.249
_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
  La  La0  1  0.431  0.931  0.137  1.0
  La  La1  1  0.069  0.569  0.863  1.0
  La  La2  1  0.681  0.681  0.637  1.0
  La  La3  1  0.319  0.319  0.363  1.0
  La  La4  1  0.815  0.815  0.369  1.0
  La  La5  1  0.185  0.185  0.631  1.0
  La  La6  1  0.565  0.065  0.869  1.0
  La  La7  1  0.935  0.435  0.131  1.0
  Mn  Mn8  1  0.000  0.000  0.000  1.0
  Mn  Mn9  1  0.750  0.250  0.500  1.0
  O  O10  1  0.344  0.844  0.313  1.0
  O  O11  1  0.156  0.656  0.687  1.0
  O  O12  1  0.406  0.406  0.187  1.0
  O  O13  1  0.594  0.594  0.813  1.0
  O  O14  1  0.081  0.081  0.837  1.0
  O  O15  1  0.919  0.919  0.163  1.0
  O  O16  1  0.669  0.169  0.663  1.0
  O  O17  1  0.831  0.331  0.337  1.0
  O  O18  1  0.506  0.494  0.500  1.0
  O  O19  1  0.756  0.244  0.000  1.0
  O  O20  1  0.994  0.494  0.500  1.0
  O  O21  1  0.506  0.006  0.500  1.0
  O  O22  1  0.756  0.756  1.000  1.0
  O  O23  1  0.994  0.006  0.500  1.0
  O  O24  1  0.244  0.244  0.000  1.0
  O  O25  1  0.244  0.756  0.000  1.0
[/CIF]
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The structure described by La4MnO8 crystallizes in the tetragonal I4_1/amd space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to two equivalent O(2), three equivalent O(1), and four equivalent O(3) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent O(2), and four equivalent O(3) atoms. Mn(1) is bonded in an octahedral geometry to two equivalent O(2) and four equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent La(2) and three equivalent La(1) atoms. In the second O site, O(2) is bonded to two equivalent La(1), three equivalent La(2), and one Mn(1) atom to form distorted OLa5Mn octahedra that share corners with five equivalent O(2)La5Mn octahedra, corners with twelve equivalent O(3)La4Mn square pyramids, edges with two equivalent O(2)La5Mn octahedra, and faces with four equivalent O(3)La4Mn square pyramids. The corner-sharing octahedral tilt angles range from 0-17°. In the third O site, O(3) is bonded to two equivalent La(1), two equivalent La(2), and one Mn(1) atom to form distorted OLa4Mn square pyramids that share corners with six equivalent O(2)La5Mn octahedra,  a cornercorner with one O(3)La4Mn square pyramid, edges with four equivalent O(3)La4Mn square pyramids, faces with two equivalent O(2)La5Mn octahedra, and faces with two equivalent O(3)La4Mn square pyramids. The corner-sharing octahedral tilt angles range from 49-52°. is represented by the CIF card [CIF]
data_La4MnO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.386
_cell_length_b   5.386
_cell_length_c   13.317
_cell_angle_alpha   78.331
_cell_angle_beta   78.336
_cell_angle_gamma   90.005
_symmetry_Int_Tables_number   1
_cell_volume   370.249
_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
  La  La0  1  0.431  0.931  0.137  1.0
  La  La1  1  0.069  0.569  0.863  1.0
  La  La2  1  0.681  0.681  0.637  1.0
  La  La3  1  0.319  0.319  0.363  1.0
  La  La4  1  0.815  0.815  0.369  1.0
  La  La5  1  0.185  0.185  0.631  1.0
  La  La6  1  0.565  0.065  0.869  1.0
  La  La7  1  0.935  0.435  0.131  1.0
  Mn  Mn8  1  0.000  0.000  0.000  1.0
  Mn  Mn9  1  0.750  0.250  0.500  1.0
  O  O10  1  0.344  0.844  0.313  1.0
  O  O11  1  0.156  0.656  0.687  1.0
  O  O12  1  0.406  0.406  0.187  1.0
  O  O13  1  0.594  0.594  0.813  1.0
  O  O14  1  0.081  0.081  0.837  1.0
  O  O15  1  0.919  0.919  0.163  1.0
  O  O16  1  0.669  0.169  0.663  1.0
  O  O17  1  0.831  0.331  0.337  1.0
  O  O18  1  0.506  0.494  0.500  1.0
  O  O19  1  0.756  0.244  0.000  1.0
  O  O20  1  0.994  0.494  0.500  1.0
  O  O21  1  0.506  0.006  0.500  1.0
  O  O22  1  0.756  0.756  1.000  1.0
  O  O23  1  0.994  0.006  0.500  1.0
  O  O24  1  0.244  0.244  0.000  1.0
  O  O25  1  0.244  0.756  0.000  1.0
[/CIF]
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