The crystal structure described by LiLa4MnO8 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4_1/amd space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedra are not tilted. 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 to two equivalent O(2) and four equivalent O(3) atoms to form MnO6 octahedra that share corners with four equivalent Li(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(3) is bonded to one Li(1), two equivalent La(1), two equivalent La(2), and one Mn(1) atom to form distorted OLiLa4Mn octahedra that share corners with two equivalent O(3)LiLa4Mn octahedra, corners with six equivalent O(2)La5Mn octahedra, corners with six equivalent O(1)LiLa5 octahedra, edges with two equivalent O(3)LiLa4Mn octahedra, faces with two equivalent O(2)La5Mn octahedra, faces with two equivalent O(1)LiLa5 octahedra, and faces with four equivalent O(3)LiLa4Mn octahedra. The corner-sharing octahedral tilt angles range from 0-51°. In the second O site, O(1) is bonded to one Li(1), two equivalent La(2), and three equivalent La(1) atoms to form distorted OLiLa5 octahedra that share corners with five equivalent O(1)LiLa5 octahedra, corners with twelve equivalent O(3)LiLa4Mn octahedra, edges with two equivalent O(1)LiLa5 octahedra, edges with six equivalent O(2)La5Mn octahedra, and faces with four equivalent O(3)LiLa4Mn octahedra. The corner-sharing octahedral tilt angles range from 0-51°. In the third 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)LiLa4Mn octahedra, edges with two equivalent O(2)La5Mn octahedra, edges with six equivalent O(1)LiLa5 octahedra, and faces with four equivalent O(3)LiLa4Mn octahedra. The corner-sharing octahedral tilt angles range from 0-50°. is represented by the CIF file [CIF]
data_LiLa4MnO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.421
_cell_length_b   5.421
_cell_length_c   13.465
_cell_angle_alpha   101.616
_cell_angle_beta   101.613
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   379.369
_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  0.570  0.070  0.139  1.0
  La  La1  1  0.930  0.430  0.861  1.0
  La  La2  1  0.320  0.320  0.639  1.0
  La  La3  1  0.680  0.680  0.361  1.0
  La  La4  1  0.182  0.182  0.364  1.0
  La  La5  1  0.818  0.818  0.636  1.0
  La  La6  1  0.432  0.932  0.864  1.0
  La  La7  1  0.068  0.568  0.136  1.0
  Li  Li8  1  0.750  0.250  0.500  1.0
  Li  Li9  1  0.500  0.500  0.000  1.0
  Mn  Mn10  1  1.000  1.000  0.000  1.0
  Mn  Mn11  1  0.250  0.750  0.500  1.0
  O  O12  1  0.659  0.159  0.318  1.0
  O  O13  1  0.841  0.341  0.682  1.0
  O  O14  1  0.591  0.591  0.182  1.0
  O  O15  1  0.409  0.409  0.818  1.0
  O  O16  1  0.910  0.910  0.819  1.0
  O  O17  1  0.090  0.090  0.181  1.0
  O  O18  1  0.340  0.840  0.681  1.0
  O  O19  1  0.160  0.660  0.319  1.0
  O  O20  1  0.003  0.997  0.500  1.0
  O  O21  1  0.753  0.247  1.000  1.0
  O  O22  1  0.497  0.997  0.500  1.0
  O  O23  1  0.003  0.503  0.500  1.0
  O  O24  1  0.753  0.753  1.000  1.0
  O  O25  1  0.497  0.503  0.500  1.0
  O  O26  1  0.247  0.247  1.000  1.0
  O  O27  1  0.247  0.753  0.000  1.0
[/CIF]
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The crystal structure described by LiLa4MnO8 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4_1/amd space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedra are not tilted. 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 to two equivalent O(2) and four equivalent O(3) atoms to form MnO6 octahedra that share corners with four equivalent Li(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(3) is bonded to one Li(1), two equivalent La(1), two equivalent La(2), and one Mn(1) atom to form distorted OLiLa4Mn octahedra that share corners with two equivalent O(3)LiLa4Mn octahedra, corners with six equivalent O(2)La5Mn octahedra, corners with six equivalent O(1)LiLa5 octahedra, edges with two equivalent O(3)LiLa4Mn octahedra, faces with two equivalent O(2)La5Mn octahedra, faces with two equivalent O(1)LiLa5 octahedra, and faces with four equivalent O(3)LiLa4Mn octahedra. The corner-sharing octahedral tilt angles range from 0-51°. In the second O site, O(1) is bonded to one Li(1), two equivalent La(2), and three equivalent La(1) atoms to form distorted OLiLa5 octahedra that share corners with five equivalent O(1)LiLa5 octahedra, corners with twelve equivalent O(3)LiLa4Mn octahedra, edges with two equivalent O(1)LiLa5 octahedra, edges with six equivalent O(2)La5Mn octahedra, and faces with four equivalent O(3)LiLa4Mn octahedra. The corner-sharing octahedral tilt angles range from 0-51°. In the third 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)LiLa4Mn octahedra, edges with two equivalent O(2)La5Mn octahedra, edges with six equivalent O(1)LiLa5 octahedra, and faces with four equivalent O(3)LiLa4Mn octahedra. The corner-sharing octahedral tilt angles range from 0-50°. is represented by the CIF file [CIF]
data_LiLa4MnO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.421
_cell_length_b   5.421
_cell_length_c   13.465
_cell_angle_alpha   101.616
_cell_angle_beta   101.613
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   379.369
_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  0.570  0.070  0.139  1.0
  La  La1  1  0.930  0.430  0.861  1.0
  La  La2  1  0.320  0.320  0.639  1.0
  La  La3  1  0.680  0.680  0.361  1.0
  La  La4  1  0.182  0.182  0.364  1.0
  La  La5  1  0.818  0.818  0.636  1.0
  La  La6  1  0.432  0.932  0.864  1.0
  La  La7  1  0.068  0.568  0.136  1.0
  Li  Li8  1  0.750  0.250  0.500  1.0
  Li  Li9  1  0.500  0.500  0.000  1.0
  Mn  Mn10  1  1.000  1.000  0.000  1.0
  Mn  Mn11  1  0.250  0.750  0.500  1.0
  O  O12  1  0.659  0.159  0.318  1.0
  O  O13  1  0.841  0.341  0.682  1.0
  O  O14  1  0.591  0.591  0.182  1.0
  O  O15  1  0.409  0.409  0.818  1.0
  O  O16  1  0.910  0.910  0.819  1.0
  O  O17  1  0.090  0.090  0.181  1.0
  O  O18  1  0.340  0.840  0.681  1.0
  O  O19  1  0.160  0.660  0.319  1.0
  O  O20  1  0.003  0.997  0.500  1.0
  O  O21  1  0.753  0.247  1.000  1.0
  O  O22  1  0.497  0.997  0.500  1.0
  O  O23  1  0.003  0.503  0.500  1.0
  O  O24  1  0.753  0.753  1.000  1.0
  O  O25  1  0.497  0.503  0.500  1.0
  O  O26  1  0.247  0.247  1.000  1.0
  O  O27  1  0.247  0.753  0.000  1.0
[/CIF]
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