The material described by Li3Mn(CoO3)2 is beta Polonium-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the second Li site, Li(2) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with five equivalent Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. Mn(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. Co(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form CoO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with five equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2), one Mn(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share  a cornercorner with one O(3)Li3Mn2Co octahedra,  a cornercorner with one O(1)Li3MnCo2 octahedra, corners with four equivalent O(2)Li3Co3 octahedra, edges with four equivalent O(2)Li3Co3 octahedra, edges with four equivalent O(3)Li3Mn2Co octahedra, and edges with four equivalent O(1)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share  a cornercorner with one O(2)Li3Co3 octahedra,  a cornercorner with one O(3)Li3Mn2Co octahedra, corners with four equivalent O(1)Li3MnCo2 octahedra, edges with four equivalent O(2)Li3Co3 octahedra, edges with four equivalent O(3)Li3Mn2Co octahedra, and edges with four equivalent O(1)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(2)Li3Co3 octahedra,  a cornercorner with one O(1)Li3MnCo2 octahedra, corners with four equivalent O(3)Li3Mn2Co octahedra, edges with four equivalent O(2)Li3Co3 octahedra, edges with four equivalent O(3)Li3Mn2Co octahedra, and edges with four equivalent O(1)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Mn(CoO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.045
_cell_length_b   6.024
_cell_length_c   6.441
_cell_angle_alpha   103.792
_cell_angle_beta   103.654
_cell_angle_gamma   91.146
_symmetry_Int_Tables_number   1
_cell_volume   111.141
_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
  Co  Co0  1  0.995  0.001  0.001  1.0
  Co  Co1  1  0.672  0.332  0.332  1.0
  Li  Li2  1  0.333  0.167  0.667  1.0
  Li  Li3  1  0.004  0.500  0.005  1.0
  Li  Li4  1  0.663  0.834  0.329  1.0
  Mn  Mn5  1  0.333  0.667  0.667  1.0
  O  O6  1  0.484  0.757  0.985  1.0
  O  O7  1  0.183  0.576  0.348  1.0
  O  O8  1  0.156  0.089  0.317  1.0
  O  O9  1  0.510  0.244  0.016  1.0
  O  O10  1  0.849  0.422  0.650  1.0
  O  O11  1  0.818  0.911  0.683  1.0
[/CIF]
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The material described by Li3Mn(CoO3)2 is beta Polonium-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the second Li site, Li(2) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with five equivalent Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. Mn(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. Co(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form CoO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with five equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2), one Mn(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share  a cornercorner with one O(3)Li3Mn2Co octahedra,  a cornercorner with one O(1)Li3MnCo2 octahedra, corners with four equivalent O(2)Li3Co3 octahedra, edges with four equivalent O(2)Li3Co3 octahedra, edges with four equivalent O(3)Li3Mn2Co octahedra, and edges with four equivalent O(1)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share  a cornercorner with one O(2)Li3Co3 octahedra,  a cornercorner with one O(3)Li3Mn2Co octahedra, corners with four equivalent O(1)Li3MnCo2 octahedra, edges with four equivalent O(2)Li3Co3 octahedra, edges with four equivalent O(3)Li3Mn2Co octahedra, and edges with four equivalent O(1)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(2)Li3Co3 octahedra,  a cornercorner with one O(1)Li3MnCo2 octahedra, corners with four equivalent O(3)Li3Mn2Co octahedra, edges with four equivalent O(2)Li3Co3 octahedra, edges with four equivalent O(3)Li3Mn2Co octahedra, and edges with four equivalent O(1)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Mn(CoO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.045
_cell_length_b   6.024
_cell_length_c   6.441
_cell_angle_alpha   103.792
_cell_angle_beta   103.654
_cell_angle_gamma   91.146
_symmetry_Int_Tables_number   1
_cell_volume   111.141
_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
  Co  Co0  1  0.995  0.001  0.001  1.0
  Co  Co1  1  0.672  0.332  0.332  1.0
  Li  Li2  1  0.333  0.167  0.667  1.0
  Li  Li3  1  0.004  0.500  0.005  1.0
  Li  Li4  1  0.663  0.834  0.329  1.0
  Mn  Mn5  1  0.333  0.667  0.667  1.0
  O  O6  1  0.484  0.757  0.985  1.0
  O  O7  1  0.183  0.576  0.348  1.0
  O  O8  1  0.156  0.089  0.317  1.0
  O  O9  1  0.510  0.244  0.016  1.0
  O  O10  1  0.849  0.422  0.650  1.0
  O  O11  1  0.818  0.911  0.683  1.0
[/CIF]
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