The compound described by Li2Mn4O9 is Ilmenite-like structured and crystallizes in the trigonal P-3c1 space group. Li(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with six equivalent Mn(1)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-61°. 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 three equivalent Mn(2)O6 octahedra, corners with six equivalent Li(1)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and  a faceface with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-61°. 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 Li(1)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and  a faceface with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1) and two equivalent Mn(2) atoms to form a mixture of distorted edge and corner-sharing OLi2Mn2 trigonal pyramids. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Li(1), one Mn(2), and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Mn4O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.939
_cell_length_b   4.939
_cell_length_c   13.587
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   287.033
_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  0.000  0.000  0.648  1.0
  Li  Li1  1  0.000  0.000  0.852  1.0
  Li  Li2  1  0.000  0.000  0.148  1.0
  Li  Li3  1  0.000  0.000  0.352  1.0
  Mn  Mn4  1  0.333  0.667  0.515  1.0
  Mn  Mn5  1  0.333  0.667  0.815  1.0
  Mn  Mn6  1  0.333  0.667  0.315  1.0
  Mn  Mn7  1  0.333  0.667  0.015  1.0
  Mn  Mn8  1  0.667  0.333  0.685  1.0
  Mn  Mn9  1  0.667  0.333  0.185  1.0
  Mn  Mn10  1  0.667  0.333  0.985  1.0
  Mn  Mn11  1  0.667  0.333  0.485  1.0
  O  O12  1  0.000  0.669  0.250  1.0
  O  O13  1  0.031  0.657  0.920  1.0
  O  O14  1  0.343  0.969  0.420  1.0
  O  O15  1  0.031  0.374  0.420  1.0
  O  O16  1  0.000  0.331  0.750  1.0
  O  O17  1  0.331  0.331  0.250  1.0
  O  O18  1  0.343  0.374  0.920  1.0
  O  O19  1  0.626  0.969  0.920  1.0
  O  O20  1  0.374  0.343  0.580  1.0
  O  O21  1  0.331  0.000  0.750  1.0
  O  O22  1  0.626  0.657  0.420  1.0
  O  O23  1  0.374  0.031  0.080  1.0
  O  O24  1  0.657  0.626  0.080  1.0
  O  O25  1  0.669  0.669  0.750  1.0
  O  O26  1  0.969  0.626  0.580  1.0
  O  O27  1  0.657  0.031  0.580  1.0
  O  O28  1  0.669  0.000  0.250  1.0
  O  O29  1  0.969  0.343  0.080  1.0
[/CIF]
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The compound described by Li2Mn4O9 is Ilmenite-like structured and crystallizes in the trigonal P-3c1 space group. Li(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with six equivalent Mn(1)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-61°. 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 three equivalent Mn(2)O6 octahedra, corners with six equivalent Li(1)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and  a faceface with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-61°. 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 Li(1)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and  a faceface with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1) and two equivalent Mn(2) atoms to form a mixture of distorted edge and corner-sharing OLi2Mn2 trigonal pyramids. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Li(1), one Mn(2), and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Mn4O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.939
_cell_length_b   4.939
_cell_length_c   13.587
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   287.033
_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  0.000  0.000  0.648  1.0
  Li  Li1  1  0.000  0.000  0.852  1.0
  Li  Li2  1  0.000  0.000  0.148  1.0
  Li  Li3  1  0.000  0.000  0.352  1.0
  Mn  Mn4  1  0.333  0.667  0.515  1.0
  Mn  Mn5  1  0.333  0.667  0.815  1.0
  Mn  Mn6  1  0.333  0.667  0.315  1.0
  Mn  Mn7  1  0.333  0.667  0.015  1.0
  Mn  Mn8  1  0.667  0.333  0.685  1.0
  Mn  Mn9  1  0.667  0.333  0.185  1.0
  Mn  Mn10  1  0.667  0.333  0.985  1.0
  Mn  Mn11  1  0.667  0.333  0.485  1.0
  O  O12  1  0.000  0.669  0.250  1.0
  O  O13  1  0.031  0.657  0.920  1.0
  O  O14  1  0.343  0.969  0.420  1.0
  O  O15  1  0.031  0.374  0.420  1.0
  O  O16  1  0.000  0.331  0.750  1.0
  O  O17  1  0.331  0.331  0.250  1.0
  O  O18  1  0.343  0.374  0.920  1.0
  O  O19  1  0.626  0.969  0.920  1.0
  O  O20  1  0.374  0.343  0.580  1.0
  O  O21  1  0.331  0.000  0.750  1.0
  O  O22  1  0.626  0.657  0.420  1.0
  O  O23  1  0.374  0.031  0.080  1.0
  O  O24  1  0.657  0.626  0.080  1.0
  O  O25  1  0.669  0.669  0.750  1.0
  O  O26  1  0.969  0.626  0.580  1.0
  O  O27  1  0.657  0.031  0.580  1.0
  O  O28  1  0.669  0.000  0.250  1.0
  O  O29  1  0.969  0.343  0.080  1.0
[/CIF]
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