The crystal structure described by Li3Mn2CoO6 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3) and four equivalent O(5) 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(3)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. In the second Li site, Li(2) is bonded to two equivalent O(4) and four equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. In the third Li site, Li(3) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the fourth Li site, Li(4) is bonded to one O(1), one O(6), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(6), two equivalent O(4), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the second Mn site, Mn(2) is bonded to one O(2), one O(5), two equivalent O(3), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(3)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the second Co site, Co(2) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(4), two equivalent Li(3), one Mn(1), and two equivalent Co(2) atoms to form OLi3MnCo2 octahedra that share corners with two equivalent O(3)Li3Mn2Co octahedra, corners with two equivalent O(6)Li3Mn3 octahedra, corners with two equivalent O(1)Li3MnCo2 octahedra,  an edgeedge with one O(3)Li3Mn2Co octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(2)Li3MnCo2 octahedra, edges with three equivalent O(1)Li3MnCo2 octahedra, and edges with four equivalent O(4)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to one Li(3), two equivalent Li(4), one Mn(2), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share corners with two equivalent O(4)Li3Mn2Co octahedra, corners with two equivalent O(5)Li3Mn3 octahedra, corners with two equivalent O(2)Li3MnCo2 octahedra,  an edgeedge with one O(4)Li3Mn2Co octahedra, edges with two equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, edges with three equivalent O(2)Li3MnCo2 octahedra, and edges with four equivalent O(3)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(3), two equivalent Mn(2), and one Co(1) atom to form OLi3Mn2Co octahedra that share corners with two equivalent O(3)Li3Mn2Co octahedra, corners with two equivalent O(6)Li3Mn3 octahedra, corners with two equivalent O(1)Li3MnCo2 octahedra,  an edgeedge with one O(6)Li3Mn3 octahedra,  an edgeedge with one O(1)Li3MnCo2 octahedra, edges with two equivalent O(3)Li3Mn2Co octahedra, edges with four equivalent O(5)Li3Mn3 octahedra, and edges with four equivalent O(2)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(4), two equivalent Mn(1), and one Co(2) atom to form OLi3Mn2Co octahedra that share corners with two equivalent O(4)Li3Mn2Co octahedra, corners with two equivalent O(5)Li3Mn3 octahedra, corners with two equivalent O(2)Li3MnCo2 octahedra,  an edgeedge with one O(5)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3MnCo2 octahedra, edges with two equivalent O(4)Li3Mn2Co octahedra, edges with four equivalent O(6)Li3Mn3 octahedra, and edges with four equivalent O(1)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fifth O site, O(5) is bonded to one Li(3), two equivalent Li(1), one Mn(2), and two equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share corners with two equivalent O(4)Li3Mn2Co octahedra, corners with two equivalent O(5)Li3Mn3 octahedra, corners with two equivalent O(2)Li3MnCo2 octahedra,  an edgeedge with one O(4)Li3Mn2Co octahedra, edges with two equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, edges with three equivalent O(5)Li3Mn3 octahedra, and edges with four equivalent O(3)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the sixth O site, O(6) is bonded to one Li(4), two equivalent Li(2), one Mn(1), and two equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share corners with two equivalent O(3)Li3Mn2Co octahedra, corners with two equivalent O(6)Li3Mn3 octahedra, corners with two equivalent O(1)Li3MnCo2 octahedra,  an edgeedge with one O(3)Li3Mn2Co octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(2)Li3MnCo2 octahedra, edges with three equivalent O(6)Li3Mn3 octahedra, and edges with four equivalent O(4)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the CIF file [CIF]
data_Li3Mn2CoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.877
_cell_length_b   5.088
_cell_length_c   8.201
_cell_angle_alpha   81.954
_cell_angle_beta   80.749
_cell_angle_gamma   74.808
_symmetry_Int_Tables_number   1
_cell_volume   113.756
_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  1.000  0.000  0.000  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Li  Li2  1  0.666  0.508  0.157  1.0
  Li  Li3  1  0.334  0.492  0.843  1.0
  Mn  Mn4  1  0.329  0.012  0.328  1.0
  Mn  Mn5  1  0.671  0.988  0.672  1.0
  O  O6  1  0.687  0.763  0.924  1.0
  O  O7  1  0.313  0.237  0.076  1.0
  O  O8  1  0.975  0.783  0.251  1.0
  O  O9  1  0.025  0.217  0.749  1.0
  O  O10  1  0.319  0.764  0.591  1.0
  O  O11  1  0.681  0.236  0.409  1.0
[/CIF]
.
The crystal structure described by Li3Mn2CoO6 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3) and four equivalent O(5) 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(3)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. In the second Li site, Li(2) is bonded to two equivalent O(4) and four equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. In the third Li site, Li(3) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the fourth Li site, Li(4) is bonded to one O(1), one O(6), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(6), two equivalent O(4), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the second Mn site, Mn(2) is bonded to one O(2), one O(5), two equivalent O(3), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(3)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the second Co site, Co(2) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(4), two equivalent Li(3), one Mn(1), and two equivalent Co(2) atoms to form OLi3MnCo2 octahedra that share corners with two equivalent O(3)Li3Mn2Co octahedra, corners with two equivalent O(6)Li3Mn3 octahedra, corners with two equivalent O(1)Li3MnCo2 octahedra,  an edgeedge with one O(3)Li3Mn2Co octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(2)Li3MnCo2 octahedra, edges with three equivalent O(1)Li3MnCo2 octahedra, and edges with four equivalent O(4)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to one Li(3), two equivalent Li(4), one Mn(2), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share corners with two equivalent O(4)Li3Mn2Co octahedra, corners with two equivalent O(5)Li3Mn3 octahedra, corners with two equivalent O(2)Li3MnCo2 octahedra,  an edgeedge with one O(4)Li3Mn2Co octahedra, edges with two equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, edges with three equivalent O(2)Li3MnCo2 octahedra, and edges with four equivalent O(3)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(3), two equivalent Mn(2), and one Co(1) atom to form OLi3Mn2Co octahedra that share corners with two equivalent O(3)Li3Mn2Co octahedra, corners with two equivalent O(6)Li3Mn3 octahedra, corners with two equivalent O(1)Li3MnCo2 octahedra,  an edgeedge with one O(6)Li3Mn3 octahedra,  an edgeedge with one O(1)Li3MnCo2 octahedra, edges with two equivalent O(3)Li3Mn2Co octahedra, edges with four equivalent O(5)Li3Mn3 octahedra, and edges with four equivalent O(2)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(4), two equivalent Mn(1), and one Co(2) atom to form OLi3Mn2Co octahedra that share corners with two equivalent O(4)Li3Mn2Co octahedra, corners with two equivalent O(5)Li3Mn3 octahedra, corners with two equivalent O(2)Li3MnCo2 octahedra,  an edgeedge with one O(5)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3MnCo2 octahedra, edges with two equivalent O(4)Li3Mn2Co octahedra, edges with four equivalent O(6)Li3Mn3 octahedra, and edges with four equivalent O(1)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fifth O site, O(5) is bonded to one Li(3), two equivalent Li(1), one Mn(2), and two equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share corners with two equivalent O(4)Li3Mn2Co octahedra, corners with two equivalent O(5)Li3Mn3 octahedra, corners with two equivalent O(2)Li3MnCo2 octahedra,  an edgeedge with one O(4)Li3Mn2Co octahedra, edges with two equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, edges with three equivalent O(5)Li3Mn3 octahedra, and edges with four equivalent O(3)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the sixth O site, O(6) is bonded to one Li(4), two equivalent Li(2), one Mn(1), and two equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share corners with two equivalent O(3)Li3Mn2Co octahedra, corners with two equivalent O(6)Li3Mn3 octahedra, corners with two equivalent O(1)Li3MnCo2 octahedra,  an edgeedge with one O(3)Li3Mn2Co octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(2)Li3MnCo2 octahedra, edges with three equivalent O(6)Li3Mn3 octahedra, and edges with four equivalent O(4)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the CIF file [CIF]
data_Li3Mn2CoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.877
_cell_length_b   5.088
_cell_length_c   8.201
_cell_angle_alpha   81.954
_cell_angle_beta   80.749
_cell_angle_gamma   74.808
_symmetry_Int_Tables_number   1
_cell_volume   113.756
_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  1.000  0.000  0.000  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Li  Li2  1  0.666  0.508  0.157  1.0
  Li  Li3  1  0.334  0.492  0.843  1.0
  Mn  Mn4  1  0.329  0.012  0.328  1.0
  Mn  Mn5  1  0.671  0.988  0.672  1.0
  O  O6  1  0.687  0.763  0.924  1.0
  O  O7  1  0.313  0.237  0.076  1.0
  O  O8  1  0.975  0.783  0.251  1.0
  O  O9  1  0.025  0.217  0.749  1.0
  O  O10  1  0.319  0.764  0.591  1.0
  O  O11  1  0.681  0.236  0.409  1.0
[/CIF]
.