The material structure described by La3MnO7 crystallizes in the monoclinic P2_1 space group. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), two equivalent O(7), and three equivalent O(6) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(3), one O(4), two equivalent O(6), and three equivalent O(7) atoms. In the third La site, La(3) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and four equivalent O(5) atoms to form distorted LaO12 cuboctahedra that share corners with four equivalent La(3)O12 cuboctahedra, faces with four equivalent La(3)O12 cuboctahedra, and faces with four equivalent Mn(1)O6 octahedra. Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MnO6 octahedra that share faces with four equivalent La(3)O12 cuboctahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one La(1), one La(2), two equivalent La(3), and one Mn(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one La(1), one La(2), two equivalent La(3), and one Mn(1) atom. In the third O site, O(3) is bonded to one La(1), one La(2), two equivalent La(3), and one Mn(1) atom to form a mixture of distorted corner, edge, and face-sharing OLa4Mn square pyramids. In the fourth O site, O(4) is bonded to one La(1), one La(2), two equivalent La(3), and one Mn(1) atom to form a mixture of distorted corner, edge, and face-sharing OLa4Mn square pyramids. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to four equivalent La(3) and one Mn(1) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to two equivalent La(2), three equivalent La(1), and one Mn(1) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to two equivalent La(1) and three equivalent La(2) atoms. is represented by the CIF file [CIF]
data_La3MnO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.295
_cell_length_b   5.552
_cell_length_c   10.604
_cell_angle_alpha   74.872
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   300.924
_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  0.238  0.403  0.143  1.0
  La  La1  1  0.244  0.071  0.853  1.0
  La  La2  1  0.233  0.253  0.501  1.0
  La  La3  1  0.738  0.597  0.857  1.0
  La  La4  1  0.744  0.929  0.147  1.0
  La  La5  1  0.733  0.747  0.499  1.0
  Mn  Mn6  1  0.239  0.649  0.690  1.0
  Mn  Mn7  1  0.739  0.351  0.310  1.0
  O  O8  1  0.989  0.591  0.293  1.0
  O  O9  1  0.992  0.405  0.705  1.0
  O  O10  1  0.994  0.902  0.681  1.0
  O  O11  1  0.984  0.098  0.324  1.0
  O  O12  1  0.238  0.698  0.512  1.0
  O  O13  1  0.238  0.585  0.896  1.0
  O  O14  1  0.221  0.019  0.073  1.0
  O  O15  1  0.492  0.595  0.295  1.0
  O  O16  1  0.484  0.902  0.676  1.0
  O  O17  1  0.494  0.098  0.319  1.0
  O  O18  1  0.489  0.409  0.707  1.0
  O  O19  1  0.738  0.302  0.488  1.0
  O  O20  1  0.738  0.415  0.104  1.0
  O  O21  1  0.721  0.981  0.927  1.0
[/CIF]
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The material structure described by La3MnO7 crystallizes in the monoclinic P2_1 space group. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), two equivalent O(7), and three equivalent O(6) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(3), one O(4), two equivalent O(6), and three equivalent O(7) atoms. In the third La site, La(3) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and four equivalent O(5) atoms to form distorted LaO12 cuboctahedra that share corners with four equivalent La(3)O12 cuboctahedra, faces with four equivalent La(3)O12 cuboctahedra, and faces with four equivalent Mn(1)O6 octahedra. Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MnO6 octahedra that share faces with four equivalent La(3)O12 cuboctahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one La(1), one La(2), two equivalent La(3), and one Mn(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one La(1), one La(2), two equivalent La(3), and one Mn(1) atom. In the third O site, O(3) is bonded to one La(1), one La(2), two equivalent La(3), and one Mn(1) atom to form a mixture of distorted corner, edge, and face-sharing OLa4Mn square pyramids. In the fourth O site, O(4) is bonded to one La(1), one La(2), two equivalent La(3), and one Mn(1) atom to form a mixture of distorted corner, edge, and face-sharing OLa4Mn square pyramids. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to four equivalent La(3) and one Mn(1) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to two equivalent La(2), three equivalent La(1), and one Mn(1) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to two equivalent La(1) and three equivalent La(2) atoms. is represented by the CIF file [CIF]
data_La3MnO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.295
_cell_length_b   5.552
_cell_length_c   10.604
_cell_angle_alpha   74.872
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   300.924
_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  0.238  0.403  0.143  1.0
  La  La1  1  0.244  0.071  0.853  1.0
  La  La2  1  0.233  0.253  0.501  1.0
  La  La3  1  0.738  0.597  0.857  1.0
  La  La4  1  0.744  0.929  0.147  1.0
  La  La5  1  0.733  0.747  0.499  1.0
  Mn  Mn6  1  0.239  0.649  0.690  1.0
  Mn  Mn7  1  0.739  0.351  0.310  1.0
  O  O8  1  0.989  0.591  0.293  1.0
  O  O9  1  0.992  0.405  0.705  1.0
  O  O10  1  0.994  0.902  0.681  1.0
  O  O11  1  0.984  0.098  0.324  1.0
  O  O12  1  0.238  0.698  0.512  1.0
  O  O13  1  0.238  0.585  0.896  1.0
  O  O14  1  0.221  0.019  0.073  1.0
  O  O15  1  0.492  0.595  0.295  1.0
  O  O16  1  0.484  0.902  0.676  1.0
  O  O17  1  0.494  0.098  0.319  1.0
  O  O18  1  0.489  0.409  0.707  1.0
  O  O19  1  0.738  0.302  0.488  1.0
  O  O20  1  0.738  0.415  0.104  1.0
  O  O21  1  0.721  0.981  0.927  1.0
[/CIF]
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