The material structure described by LiMn3O6 is Ilmenite-like structured and crystallizes in the monoclinic Cc 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(6) atom to form distorted LiO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, corners with four equivalent Mn(3)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra, and  a faceface with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-58°. There are three inequivalent Mn sites. In the first Mn site, 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  a cornercorner with one Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, edges with three equivalent Mn(3)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 16°. In the second Mn site, Mn(2) 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 four equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-50°. In the third Mn site, Mn(3) 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 four equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-58°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom. In the third O site, O(3) is bonded to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom to form a mixture of corner and edge-sharing OLiMn3 trigonal pyramids. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom. In the sixth O site, O(6) is bonded to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. is represented by the CIF card [CIF]
data_LiMn3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.137
_cell_length_b   5.137
_cell_length_c   10.766
_cell_angle_alpha   73.343
_cell_angle_beta   73.343
_cell_angle_gamma   58.704
_symmetry_Int_Tables_number   1
_cell_volume   229.245
_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  0.250  0.401  0.244  1.0
  Li  Li1  1  0.401  0.250  0.744  1.0
  Mn  Mn2  1  0.328  0.179  0.007  1.0
  Mn  Mn3  1  0.179  0.328  0.507  1.0
  Mn  Mn4  1  0.001  0.843  0.997  1.0
  Mn  Mn5  1  0.515  0.669  0.493  1.0
  Mn  Mn6  1  0.843  0.001  0.497  1.0
  Mn  Mn7  1  0.669  0.515  0.993  1.0
  O  O8  1  0.991  0.478  0.107  1.0
  O  O9  1  0.796  0.293  0.595  1.0
  O  O10  1  0.211  0.054  0.404  1.0
  O  O11  1  0.054  0.211  0.904  1.0
  O  O12  1  0.625  0.147  0.095  1.0
  O  O13  1  0.337  0.541  0.895  1.0
  O  O14  1  0.478  0.991  0.607  1.0
  O  O15  1  0.541  0.337  0.395  1.0
  O  O16  1  0.895  0.698  0.404  1.0
  O  O17  1  0.698  0.895  0.904  1.0
  O  O18  1  0.293  0.796  0.095  1.0
  O  O19  1  0.147  0.625  0.595  1.0
[/CIF]
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The material structure described by LiMn3O6 is Ilmenite-like structured and crystallizes in the monoclinic Cc 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(6) atom to form distorted LiO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, corners with four equivalent Mn(3)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra, and  a faceface with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-58°. There are three inequivalent Mn sites. In the first Mn site, 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  a cornercorner with one Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, edges with three equivalent Mn(3)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 16°. In the second Mn site, Mn(2) 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 four equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-50°. In the third Mn site, Mn(3) 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 four equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-58°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom. In the third O site, O(3) is bonded to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom to form a mixture of corner and edge-sharing OLiMn3 trigonal pyramids. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom. In the sixth O site, O(6) is bonded to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. is represented by the CIF card [CIF]
data_LiMn3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.137
_cell_length_b   5.137
_cell_length_c   10.766
_cell_angle_alpha   73.343
_cell_angle_beta   73.343
_cell_angle_gamma   58.704
_symmetry_Int_Tables_number   1
_cell_volume   229.245
_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  0.250  0.401  0.244  1.0
  Li  Li1  1  0.401  0.250  0.744  1.0
  Mn  Mn2  1  0.328  0.179  0.007  1.0
  Mn  Mn3  1  0.179  0.328  0.507  1.0
  Mn  Mn4  1  0.001  0.843  0.997  1.0
  Mn  Mn5  1  0.515  0.669  0.493  1.0
  Mn  Mn6  1  0.843  0.001  0.497  1.0
  Mn  Mn7  1  0.669  0.515  0.993  1.0
  O  O8  1  0.991  0.478  0.107  1.0
  O  O9  1  0.796  0.293  0.595  1.0
  O  O10  1  0.211  0.054  0.404  1.0
  O  O11  1  0.054  0.211  0.904  1.0
  O  O12  1  0.625  0.147  0.095  1.0
  O  O13  1  0.337  0.541  0.895  1.0
  O  O14  1  0.478  0.991  0.607  1.0
  O  O15  1  0.541  0.337  0.395  1.0
  O  O16  1  0.895  0.698  0.404  1.0
  O  O17  1  0.698  0.895  0.904  1.0
  O  O18  1  0.293  0.796  0.095  1.0
  O  O19  1  0.147  0.625  0.595  1.0
[/CIF]
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