The material structure described by Li3Mn2CoO6 is Caswellsilverite-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 one O(3), two equivalent O(1), and three equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Co(1)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with five equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. Mn(1) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with five equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. Co(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Mn(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share corners with three equivalent O(2)Li3Mn3 octahedra, corners with three equivalent O(1)Li3MnCo2 octahedra, edges with three equivalent O(2)Li3Mn3 octahedra, edges with three equivalent O(1)Li3MnCo2 octahedra, and edges with six equivalent O(3)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(3)Li3Mn2Co octahedra, corners with three equivalent O(1)Li3MnCo2 octahedra, edges with three equivalent O(3)Li3Mn2Co octahedra, edges with three equivalent O(1)Li3MnCo2 octahedra, and edges with six equivalent O(2)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share corners with three equivalent O(3)Li3Mn2Co octahedra, corners with three equivalent O(2)Li3Mn3 octahedra, edges with three equivalent O(3)Li3Mn2Co octahedra, edges with three equivalent O(2)Li3Mn3 octahedra, and edges with six equivalent O(1)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the CIF file [CIF]
data_Li3Mn2CoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.076
_cell_length_b   5.098
_cell_length_c   7.651
_cell_angle_alpha   106.688
_cell_angle_beta   98.045
_cell_angle_gamma   87.725
_symmetry_Int_Tables_number   1
_cell_volume   113.798
_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  0.172  0.503  0.335  1.0
  Li  Li1  1  0.828  0.497  0.665  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Mn  Mn3  1  0.653  0.998  0.331  1.0
  Mn  Mn4  1  0.347  0.002  0.669  1.0
  Co  Co5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.554  0.224  0.162  1.0
  O  O7  1  0.280  0.233  0.502  1.0
  O  O8  1  0.962  0.234  0.838  1.0
  O  O9  1  0.720  0.767  0.498  1.0
  O  O10  1  0.446  0.776  0.838  1.0
  O  O11  1  0.038  0.766  0.162  1.0
[/CIF]
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The material structure described by Li3Mn2CoO6 is Caswellsilverite-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 one O(3), two equivalent O(1), and three equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Co(1)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with five equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. Mn(1) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with five equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. Co(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Mn(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share corners with three equivalent O(2)Li3Mn3 octahedra, corners with three equivalent O(1)Li3MnCo2 octahedra, edges with three equivalent O(2)Li3Mn3 octahedra, edges with three equivalent O(1)Li3MnCo2 octahedra, and edges with six equivalent O(3)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(3)Li3Mn2Co octahedra, corners with three equivalent O(1)Li3MnCo2 octahedra, edges with three equivalent O(3)Li3Mn2Co octahedra, edges with three equivalent O(1)Li3MnCo2 octahedra, and edges with six equivalent O(2)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share corners with three equivalent O(3)Li3Mn2Co octahedra, corners with three equivalent O(2)Li3Mn3 octahedra, edges with three equivalent O(3)Li3Mn2Co octahedra, edges with three equivalent O(2)Li3Mn3 octahedra, and edges with six equivalent O(1)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the CIF file [CIF]
data_Li3Mn2CoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.076
_cell_length_b   5.098
_cell_length_c   7.651
_cell_angle_alpha   106.688
_cell_angle_beta   98.045
_cell_angle_gamma   87.725
_symmetry_Int_Tables_number   1
_cell_volume   113.798
_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  0.172  0.503  0.335  1.0
  Li  Li1  1  0.828  0.497  0.665  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Mn  Mn3  1  0.653  0.998  0.331  1.0
  Mn  Mn4  1  0.347  0.002  0.669  1.0
  Co  Co5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.554  0.224  0.162  1.0
  O  O7  1  0.280  0.233  0.502  1.0
  O  O8  1  0.962  0.234  0.838  1.0
  O  O9  1  0.720  0.767  0.498  1.0
  O  O10  1  0.446  0.776  0.838  1.0
  O  O11  1  0.038  0.766  0.162  1.0
[/CIF]
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