The crystal structure described by LiMn3O6 is Ilmenite-like structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-15°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with six equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. In the second Mn site, Mn(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent 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 are 15°. There are two 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), and two equivalent Mn(2) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), and two equivalent Mn(2) atoms. is represented by the CIF card [CIF]
data_LiMn3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.073
_cell_length_b   5.073
_cell_length_c   5.314
_cell_angle_alpha   79.801
_cell_angle_beta   79.801
_cell_angle_gamma   117.820
_symmetry_Int_Tables_number   1
_cell_volume   113.594
_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  0.500  0.500  0.500  1.0
  Mn  Mn1  1  0.000  0.000  0.000  1.0
  Mn  Mn2  1  0.666  0.334  0.000  1.0
  Mn  Mn3  1  0.334  0.666  0.000  1.0
  O  O4  1  0.697  0.697  0.783  1.0
  O  O5  1  0.922  0.593  0.192  1.0
  O  O6  1  0.593  0.922  0.192  1.0
  O  O7  1  0.407  0.078  0.808  1.0
  O  O8  1  0.078  0.407  0.808  1.0
  O  O9  1  0.303  0.303  0.217  1.0
[/CIF]
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The crystal structure described by LiMn3O6 is Ilmenite-like structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-15°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with six equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. In the second Mn site, Mn(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent 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 are 15°. There are two 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), and two equivalent Mn(2) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), and two equivalent Mn(2) atoms. is represented by the CIF card [CIF]
data_LiMn3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.073
_cell_length_b   5.073
_cell_length_c   5.314
_cell_angle_alpha   79.801
_cell_angle_beta   79.801
_cell_angle_gamma   117.820
_symmetry_Int_Tables_number   1
_cell_volume   113.594
_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  0.500  0.500  0.500  1.0
  Mn  Mn1  1  0.000  0.000  0.000  1.0
  Mn  Mn2  1  0.666  0.334  0.000  1.0
  Mn  Mn3  1  0.334  0.666  0.000  1.0
  O  O4  1  0.697  0.697  0.783  1.0
  O  O5  1  0.922  0.593  0.192  1.0
  O  O6  1  0.593  0.922  0.192  1.0
  O  O7  1  0.407  0.078  0.808  1.0
  O  O8  1  0.078  0.407  0.808  1.0
  O  O9  1  0.303  0.303  0.217  1.0
[/CIF]
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