The material described by La3LiMnO7 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form LiO6 octahedra that share corners with five equivalent Mn(1)O6 octahedra and faces with four equivalent La(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-14°. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 9-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, faces with four equivalent Li(1)O6 octahedra, 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 corners with five equivalent Li(1)O6 octahedra and faces with four equivalent La(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-14°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Li(1), one La(1), one La(2), two equivalent La(3), and one Mn(1) atom. In the second O site, O(2) is bonded to one Li(1), one La(1), one La(2), two equivalent La(3), and one Mn(1) atom to form a mixture of distorted face, corner, and edge-sharing OLiLa4Mn octahedra. The corner-sharing octahedral tilt angles range from 1-61°. In the third O site, O(3) is bonded to one Li(1), one La(1), one La(2), two equivalent La(3), and one Mn(1) atom to form a mixture of distorted face, corner, and edge-sharing OLiLa4Mn octahedra. The corner-sharing octahedral tilt angles range from 1-62°. In the fourth O site, O(4) is bonded to one Li(1), one La(1), one La(2), two equivalent La(3), and one Mn(1) atom to form a mixture of distorted face, corner, and edge-sharing OLiLa4Mn octahedra. The corner-sharing octahedral tilt angles range from 61-62°. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Li(1), 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 6-coordinate geometry to one Li(1), two equivalent La(1), and three equivalent La(2) atoms. is represented by the CIF card [CIF]
data_LiLa3MnO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.458
_cell_length_b   5.473
_cell_length_c   20.992
_cell_angle_alpha   74.994
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   605.647
_cell_formula_units_Z   4
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
  Li  Li0  1  0.248  0.343  0.405  1.0
  Li  Li1  1  0.252  0.343  0.905  1.0
  Li  Li2  1  0.748  0.657  0.095  1.0
  Li  Li3  1  0.752  0.657  0.595  1.0
  La  La4  1  0.246  0.913  0.822  1.0
  La  La5  1  0.240  0.568  0.179  1.0
  La  La6  1  0.251  0.752  0.000  1.0
  La  La7  1  0.249  0.752  0.500  1.0
  La  La8  1  0.260  0.568  0.679  1.0
  La  La9  1  0.254  0.913  0.322  1.0
  La  La10  1  0.746  0.087  0.678  1.0
  La  La11  1  0.740  0.432  0.321  1.0
  La  La12  1  0.751  0.248  0.500  1.0
  La  La13  1  0.749  0.248  1.000  1.0
  La  La14  1  0.760  0.432  0.821  1.0
  La  La15  1  0.754  0.087  0.178  1.0
  Mn  Mn16  1  0.247  0.151  0.596  1.0
  Mn  Mn17  1  0.253  0.151  0.096  1.0
  Mn  Mn18  1  0.747  0.849  0.904  1.0
  Mn  Mn19  1  0.753  0.849  0.404  1.0
  O  O20  1  0.996  0.099  0.393  1.0
  O  O21  1  0.004  0.911  0.097  1.0
  O  O22  1  0.004  0.901  0.607  1.0
  O  O23  1  0.005  0.396  0.597  1.0
  O  O24  1  0.994  0.597  0.912  1.0
  O  O25  1  0.996  0.089  0.903  1.0
  O  O26  1  0.006  0.403  0.088  1.0
  O  O27  1  0.995  0.604  0.403  1.0
  O  O28  1  0.220  0.214  0.505  1.0
  O  O29  1  0.229  0.071  0.200  1.0
  O  O30  1  0.219  0.496  0.792  1.0
  O  O31  1  0.271  0.071  0.700  1.0
  O  O32  1  0.281  0.496  0.292  1.0
  O  O33  1  0.280  0.214  0.005  1.0
  O  O34  1  0.504  0.099  0.893  1.0
  O  O35  1  0.494  0.403  0.588  1.0
  O  O36  1  0.505  0.604  0.903  1.0
  O  O37  1  0.496  0.911  0.597  1.0
  O  O38  1  0.495  0.396  0.097  1.0
  O  O39  1  0.496  0.901  0.107  1.0
  O  O40  1  0.504  0.089  0.403  1.0
  O  O41  1  0.506  0.597  0.412  1.0
  O  O42  1  0.720  0.786  0.995  1.0
  O  O43  1  0.729  0.929  0.300  1.0
  O  O44  1  0.719  0.504  0.708  1.0
  O  O45  1  0.771  0.929  0.800  1.0
  O  O46  1  0.781  0.504  0.208  1.0
  O  O47  1  0.780  0.786  0.495  1.0
[/CIF]
.
The material described by La3LiMnO7 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form LiO6 octahedra that share corners with five equivalent Mn(1)O6 octahedra and faces with four equivalent La(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-14°. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 9-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, faces with four equivalent Li(1)O6 octahedra, 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 corners with five equivalent Li(1)O6 octahedra and faces with four equivalent La(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-14°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Li(1), one La(1), one La(2), two equivalent La(3), and one Mn(1) atom. In the second O site, O(2) is bonded to one Li(1), one La(1), one La(2), two equivalent La(3), and one Mn(1) atom to form a mixture of distorted face, corner, and edge-sharing OLiLa4Mn octahedra. The corner-sharing octahedral tilt angles range from 1-61°. In the third O site, O(3) is bonded to one Li(1), one La(1), one La(2), two equivalent La(3), and one Mn(1) atom to form a mixture of distorted face, corner, and edge-sharing OLiLa4Mn octahedra. The corner-sharing octahedral tilt angles range from 1-62°. In the fourth O site, O(4) is bonded to one Li(1), one La(1), one La(2), two equivalent La(3), and one Mn(1) atom to form a mixture of distorted face, corner, and edge-sharing OLiLa4Mn octahedra. The corner-sharing octahedral tilt angles range from 61-62°. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Li(1), 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 6-coordinate geometry to one Li(1), two equivalent La(1), and three equivalent La(2) atoms. is represented by the CIF card [CIF]
data_LiLa3MnO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.458
_cell_length_b   5.473
_cell_length_c   20.992
_cell_angle_alpha   74.994
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   605.647
_cell_formula_units_Z   4
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
  Li  Li0  1  0.248  0.343  0.405  1.0
  Li  Li1  1  0.252  0.343  0.905  1.0
  Li  Li2  1  0.748  0.657  0.095  1.0
  Li  Li3  1  0.752  0.657  0.595  1.0
  La  La4  1  0.246  0.913  0.822  1.0
  La  La5  1  0.240  0.568  0.179  1.0
  La  La6  1  0.251  0.752  0.000  1.0
  La  La7  1  0.249  0.752  0.500  1.0
  La  La8  1  0.260  0.568  0.679  1.0
  La  La9  1  0.254  0.913  0.322  1.0
  La  La10  1  0.746  0.087  0.678  1.0
  La  La11  1  0.740  0.432  0.321  1.0
  La  La12  1  0.751  0.248  0.500  1.0
  La  La13  1  0.749  0.248  1.000  1.0
  La  La14  1  0.760  0.432  0.821  1.0
  La  La15  1  0.754  0.087  0.178  1.0
  Mn  Mn16  1  0.247  0.151  0.596  1.0
  Mn  Mn17  1  0.253  0.151  0.096  1.0
  Mn  Mn18  1  0.747  0.849  0.904  1.0
  Mn  Mn19  1  0.753  0.849  0.404  1.0
  O  O20  1  0.996  0.099  0.393  1.0
  O  O21  1  0.004  0.911  0.097  1.0
  O  O22  1  0.004  0.901  0.607  1.0
  O  O23  1  0.005  0.396  0.597  1.0
  O  O24  1  0.994  0.597  0.912  1.0
  O  O25  1  0.996  0.089  0.903  1.0
  O  O26  1  0.006  0.403  0.088  1.0
  O  O27  1  0.995  0.604  0.403  1.0
  O  O28  1  0.220  0.214  0.505  1.0
  O  O29  1  0.229  0.071  0.200  1.0
  O  O30  1  0.219  0.496  0.792  1.0
  O  O31  1  0.271  0.071  0.700  1.0
  O  O32  1  0.281  0.496  0.292  1.0
  O  O33  1  0.280  0.214  0.005  1.0
  O  O34  1  0.504  0.099  0.893  1.0
  O  O35  1  0.494  0.403  0.588  1.0
  O  O36  1  0.505  0.604  0.903  1.0
  O  O37  1  0.496  0.911  0.597  1.0
  O  O38  1  0.495  0.396  0.097  1.0
  O  O39  1  0.496  0.901  0.107  1.0
  O  O40  1  0.504  0.089  0.403  1.0
  O  O41  1  0.506  0.597  0.412  1.0
  O  O42  1  0.720  0.786  0.995  1.0
  O  O43  1  0.729  0.929  0.300  1.0
  O  O44  1  0.719  0.504  0.708  1.0
  O  O45  1  0.771  0.929  0.800  1.0
  O  O46  1  0.781  0.504  0.208  1.0
  O  O47  1  0.780  0.786  0.495  1.0
[/CIF]
.