The crystal structure described by La3LiMnO7 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with five equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-20°. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), 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), two equivalent O(2), two equivalent O(5), and three equivalent O(4) atoms. In the third La site, La(3) is bonded in a 8-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(2), and three equivalent O(5) atoms. Mn(1) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with five equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-20°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one La(2), one La(3), two equivalent La(1), and one Mn(1) atom to form a mixture of distorted face, corner, and edge-sharing OLiLa4Mn octahedra. The corner-sharing octahedral tilt angles are 64°. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one La(2), one La(3), two equivalent La(1), and one Mn(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Li(1), four equivalent La(1), and one Mn(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(1), one La(3), and three equivalent La(2) atoms. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to two equivalent La(2), three equivalent La(3), and one Mn(1) atom. is represented by the CIF file [CIF]
data_LiLa3MnO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.566
_cell_length_b   5.447
_cell_length_c   10.511
_cell_angle_alpha   90.000
_cell_angle_beta   74.672
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   307.321
_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
  Li  Li0  1  0.848  0.250  0.812  1.0
  Li  Li1  1  0.152  0.750  0.188  1.0
  La  La2  1  0.252  0.250  1.000  1.0
  La  La3  1  0.748  0.750  0.000  1.0
  La  La4  1  0.079  0.250  0.359  1.0
  La  La5  1  0.551  0.750  0.359  1.0
  La  La6  1  0.921  0.750  0.641  1.0
  La  La7  1  0.449  0.250  0.641  1.0
  Mn  Mn8  1  0.339  0.750  0.808  1.0
  Mn  Mn9  1  0.661  0.250  0.192  1.0
  O  O10  1  0.574  0.505  0.827  1.0
  O  O11  1  0.574  0.995  0.827  1.0
  O  O12  1  0.426  0.495  0.173  1.0
  O  O13  1  0.426  0.005  0.173  1.0
  O  O14  1  0.884  0.004  0.217  1.0
  O  O15  1  0.884  0.496  0.217  1.0
  O  O16  1  0.116  0.996  0.783  1.0
  O  O17  1  0.116  0.504  0.783  1.0
  O  O18  1  0.189  0.750  0.990  1.0
  O  O19  1  0.811  0.250  0.010  1.0
  O  O20  1  0.894  0.250  0.582  1.0
  O  O21  1  0.495  0.750  0.602  1.0
  O  O22  1  0.106  0.750  0.418  1.0
  O  O23  1  0.505  0.250  0.398  1.0
[/CIF]
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The crystal structure described by La3LiMnO7 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with five equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-20°. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), 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), two equivalent O(2), two equivalent O(5), and three equivalent O(4) atoms. In the third La site, La(3) is bonded in a 8-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(2), and three equivalent O(5) atoms. Mn(1) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with five equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-20°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one La(2), one La(3), two equivalent La(1), and one Mn(1) atom to form a mixture of distorted face, corner, and edge-sharing OLiLa4Mn octahedra. The corner-sharing octahedral tilt angles are 64°. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one La(2), one La(3), two equivalent La(1), and one Mn(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Li(1), four equivalent La(1), and one Mn(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(1), one La(3), and three equivalent La(2) atoms. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to two equivalent La(2), three equivalent La(3), and one Mn(1) atom. is represented by the CIF file [CIF]
data_LiLa3MnO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.566
_cell_length_b   5.447
_cell_length_c   10.511
_cell_angle_alpha   90.000
_cell_angle_beta   74.672
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   307.321
_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
  Li  Li0  1  0.848  0.250  0.812  1.0
  Li  Li1  1  0.152  0.750  0.188  1.0
  La  La2  1  0.252  0.250  1.000  1.0
  La  La3  1  0.748  0.750  0.000  1.0
  La  La4  1  0.079  0.250  0.359  1.0
  La  La5  1  0.551  0.750  0.359  1.0
  La  La6  1  0.921  0.750  0.641  1.0
  La  La7  1  0.449  0.250  0.641  1.0
  Mn  Mn8  1  0.339  0.750  0.808  1.0
  Mn  Mn9  1  0.661  0.250  0.192  1.0
  O  O10  1  0.574  0.505  0.827  1.0
  O  O11  1  0.574  0.995  0.827  1.0
  O  O12  1  0.426  0.495  0.173  1.0
  O  O13  1  0.426  0.005  0.173  1.0
  O  O14  1  0.884  0.004  0.217  1.0
  O  O15  1  0.884  0.496  0.217  1.0
  O  O16  1  0.116  0.996  0.783  1.0
  O  O17  1  0.116  0.504  0.783  1.0
  O  O18  1  0.189  0.750  0.990  1.0
  O  O19  1  0.811  0.250  0.010  1.0
  O  O20  1  0.894  0.250  0.582  1.0
  O  O21  1  0.495  0.750  0.602  1.0
  O  O22  1  0.106  0.750  0.418  1.0
  O  O23  1  0.505  0.250  0.398  1.0
[/CIF]
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