The material structure described by Li3Mn(CoO3)2 is beta Polonium-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the second Li site, Li(2) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. Mn(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Co(1)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. Co(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with two equivalent O(1)Li3Co3 octahedra, corners with two equivalent O(2)Li3Mn2Co octahedra, corners with two equivalent O(3)Li3MnCo2 octahedra, edges with two equivalent O(2)Li3Mn2Co octahedra, edges with five equivalent O(1)Li3Co3 octahedra, and edges with five equivalent O(3)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to three equivalent Li(2), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share corners with two equivalent O(1)Li3Co3 octahedra, corners with two equivalent O(2)Li3Mn2Co octahedra, corners with two equivalent O(3)Li3MnCo2 octahedra, edges with two equivalent O(1)Li3Co3 octahedra, edges with five equivalent O(2)Li3Mn2Co octahedra, and edges with five equivalent O(3)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), one Mn(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share corners with two equivalent O(1)Li3Co3 octahedra, corners with two equivalent O(2)Li3Mn2Co octahedra, corners with two equivalent O(3)Li3MnCo2 octahedra, edges with two equivalent O(3)Li3MnCo2 octahedra, edges with five equivalent O(1)Li3Co3 octahedra, and edges with five equivalent O(2)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF file [CIF]
data_Li3Mn(CoO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.212
_cell_length_b   5.212
_cell_length_c   8.065
_cell_angle_alpha   66.238
_cell_angle_beta   66.238
_cell_angle_gamma   33.968
_symmetry_Int_Tables_number   1
_cell_volume   111.026
_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
  Li  Li1  1  0.167  0.167  0.167  1.0
  Li  Li2  1  0.833  0.833  0.833  1.0
  Mn  Mn3  1  0.500  0.500  0.000  1.0
  Co  Co4  1  0.169  0.169  0.665  1.0
  Co  Co5  1  0.831  0.831  0.335  1.0
  O  O6  1  0.172  0.172  0.426  1.0
  O  O7  1  0.837  0.837  0.093  1.0
  O  O8  1  0.510  0.510  0.756  1.0
  O  O9  1  0.828  0.828  0.574  1.0
  O  O10  1  0.490  0.490  0.244  1.0
  O  O11  1  0.163  0.163  0.907  1.0
[/CIF]
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The material structure described by Li3Mn(CoO3)2 is beta Polonium-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the second Li site, Li(2) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. Mn(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Co(1)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. Co(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with two equivalent O(1)Li3Co3 octahedra, corners with two equivalent O(2)Li3Mn2Co octahedra, corners with two equivalent O(3)Li3MnCo2 octahedra, edges with two equivalent O(2)Li3Mn2Co octahedra, edges with five equivalent O(1)Li3Co3 octahedra, and edges with five equivalent O(3)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to three equivalent Li(2), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share corners with two equivalent O(1)Li3Co3 octahedra, corners with two equivalent O(2)Li3Mn2Co octahedra, corners with two equivalent O(3)Li3MnCo2 octahedra, edges with two equivalent O(1)Li3Co3 octahedra, edges with five equivalent O(2)Li3Mn2Co octahedra, and edges with five equivalent O(3)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), one Mn(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share corners with two equivalent O(1)Li3Co3 octahedra, corners with two equivalent O(2)Li3Mn2Co octahedra, corners with two equivalent O(3)Li3MnCo2 octahedra, edges with two equivalent O(3)Li3MnCo2 octahedra, edges with five equivalent O(1)Li3Co3 octahedra, and edges with five equivalent O(2)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF file [CIF]
data_Li3Mn(CoO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.212
_cell_length_b   5.212
_cell_length_c   8.065
_cell_angle_alpha   66.238
_cell_angle_beta   66.238
_cell_angle_gamma   33.968
_symmetry_Int_Tables_number   1
_cell_volume   111.026
_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
  Li  Li1  1  0.167  0.167  0.167  1.0
  Li  Li2  1  0.833  0.833  0.833  1.0
  Mn  Mn3  1  0.500  0.500  0.000  1.0
  Co  Co4  1  0.169  0.169  0.665  1.0
  Co  Co5  1  0.831  0.831  0.335  1.0
  O  O6  1  0.172  0.172  0.426  1.0
  O  O7  1  0.837  0.837  0.093  1.0
  O  O8  1  0.510  0.510  0.756  1.0
  O  O9  1  0.828  0.828  0.574  1.0
  O  O10  1  0.490  0.490  0.244  1.0
  O  O11  1  0.163  0.163  0.907  1.0
[/CIF]
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