The compound described by LiLa2Mn3O9 crystallizes in the trigonal P-3m1 space group. The structure consists of one 7439-93-2 atom inside a La2Mn3O9 framework. In the La2Mn3O9 framework, La(1) is bonded to three equivalent O(1) and nine equivalent O(2) atoms to form LaO12 cuboctahedra that share corners with nine equivalent La(1)O12 cuboctahedra, faces with three equivalent La(1)O12 cuboctahedra, faces with three equivalent Mn(1)O6 octahedra, and faces with five equivalent Mn(2)O6 octahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to six equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra and faces with six equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. In the second Mn site, Mn(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form MnO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, and faces with five equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent La(1) and two equivalent Mn(2) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to three equivalent La(1), one Mn(1), and one Mn(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiLa2Mn3O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.451
_cell_length_b   5.451
_cell_length_c   6.691
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   172.164
_cell_formula_units_Z   1
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  0.000  0.000  0.500  1.0
  La  La1  1  0.333  0.667  0.822  1.0
  La  La2  1  0.667  0.333  0.178  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  Mn  Mn4  1  0.333  0.667  0.337  1.0
  Mn  Mn5  1  0.667  0.333  0.663  1.0
  O  O6  1  0.000  0.500  0.500  1.0
  O  O7  1  0.341  0.171  0.842  1.0
  O  O8  1  0.659  0.829  0.158  1.0
  O  O9  1  0.829  0.659  0.842  1.0
  O  O10  1  0.171  0.341  0.158  1.0
  O  O11  1  0.500  0.000  0.500  1.0
  O  O12  1  0.500  0.500  0.500  1.0
  O  O13  1  0.829  0.171  0.842  1.0
  O  O14  1  0.171  0.829  0.158  1.0
[/CIF]
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The compound described by LiLa2Mn3O9 crystallizes in the trigonal P-3m1 space group. The structure consists of one 7439-93-2 atom inside a La2Mn3O9 framework. In the La2Mn3O9 framework, La(1) is bonded to three equivalent O(1) and nine equivalent O(2) atoms to form LaO12 cuboctahedra that share corners with nine equivalent La(1)O12 cuboctahedra, faces with three equivalent La(1)O12 cuboctahedra, faces with three equivalent Mn(1)O6 octahedra, and faces with five equivalent Mn(2)O6 octahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to six equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra and faces with six equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. In the second Mn site, Mn(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form MnO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, and faces with five equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent La(1) and two equivalent Mn(2) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to three equivalent La(1), one Mn(1), and one Mn(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiLa2Mn3O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.451
_cell_length_b   5.451
_cell_length_c   6.691
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   172.164
_cell_formula_units_Z   1
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  0.000  0.000  0.500  1.0
  La  La1  1  0.333  0.667  0.822  1.0
  La  La2  1  0.667  0.333  0.178  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  Mn  Mn4  1  0.333  0.667  0.337  1.0
  Mn  Mn5  1  0.667  0.333  0.663  1.0
  O  O6  1  0.000  0.500  0.500  1.0
  O  O7  1  0.341  0.171  0.842  1.0
  O  O8  1  0.659  0.829  0.158  1.0
  O  O9  1  0.829  0.659  0.842  1.0
  O  O10  1  0.171  0.341  0.158  1.0
  O  O11  1  0.500  0.000  0.500  1.0
  O  O12  1  0.500  0.500  0.500  1.0
  O  O13  1  0.829  0.171  0.842  1.0
  O  O14  1  0.171  0.829  0.158  1.0
[/CIF]
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