The crystal structure described by Li5Mn2CoO8 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Co(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the second Li site, Li(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-16°. In the third Li site, Li(3) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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 7-16°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Li(2)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 Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the second Mn site, Mn(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(2)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 7-9°. Co(1) is bonded to two equivalent O(2) and four equivalent O(4) 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 Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Mn(2), and two equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(1)Li3Mn3 octahedra, corners with three equivalent O(2)Li5Co octahedra,  an edgeedge with one O(2)Li5Co octahedra, edges with two equivalent O(4)Li4Co2 octahedra, edges with three equivalent O(1)Li3Mn3 octahedra, and edges with six equivalent O(3)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Co(1) atom to form distorted OLi5Co octahedra that share corners with three equivalent O(1)Li3Mn3 octahedra, corners with three equivalent O(2)Li5Co octahedra,  an edgeedge with one O(1)Li3Mn3 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with three equivalent O(2)Li5Co octahedra, and edges with six equivalent O(4)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), one Mn(1), and two equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(3)Li3Mn3 octahedra, corners with three equivalent O(4)Li4Co2 octahedra,  an edgeedge with one O(4)Li4Co2 octahedra, edges with two equivalent O(2)Li5Co octahedra, edges with three equivalent O(3)Li3Mn3 octahedra, and edges with six equivalent O(1)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Co(1) atoms to form OLi4Co2 octahedra that share corners with three equivalent O(3)Li3Mn3 octahedra, corners with three equivalent O(4)Li4Co2 octahedra,  an edgeedge with one O(3)Li3Mn3 octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with three equivalent O(4)Li4Co2 octahedra, and edges with six equivalent O(2)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the CIF card [CIF]
data_Li5Mn2CoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.893
_cell_length_b   5.230
_cell_length_c   9.686
_cell_angle_alpha   80.823
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   144.661
_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  0.740  0.261  1.0
  Li  Li1  1  0.500  0.260  0.739  1.0
  Li  Li2  1  0.000  0.239  0.263  1.0
  Li  Li3  1  0.000  0.761  0.737  1.0
  Li  Li4  1  0.000  0.500  0.500  1.0
  Mn  Mn5  1  0.000  0.000  0.000  1.0
  Mn  Mn6  1  0.500  0.500  0.000  1.0
  Co  Co7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.500  0.101  0.117  1.0
  O  O9  1  0.500  0.683  0.605  1.0
  O  O10  1  0.000  0.598  0.120  1.0
  O  O11  1  0.000  0.110  0.610  1.0
  O  O12  1  0.500  0.317  0.395  1.0
  O  O13  1  0.500  0.899  0.883  1.0
  O  O14  1  0.000  0.890  0.390  1.0
  O  O15  1  0.000  0.402  0.880  1.0
[/CIF]
.
The crystal structure described by Li5Mn2CoO8 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Co(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the second Li site, Li(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-16°. In the third Li site, Li(3) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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 7-16°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Li(2)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 Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the second Mn site, Mn(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(2)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 7-9°. Co(1) is bonded to two equivalent O(2) and four equivalent O(4) 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 Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Mn(2), and two equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(1)Li3Mn3 octahedra, corners with three equivalent O(2)Li5Co octahedra,  an edgeedge with one O(2)Li5Co octahedra, edges with two equivalent O(4)Li4Co2 octahedra, edges with three equivalent O(1)Li3Mn3 octahedra, and edges with six equivalent O(3)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Co(1) atom to form distorted OLi5Co octahedra that share corners with three equivalent O(1)Li3Mn3 octahedra, corners with three equivalent O(2)Li5Co octahedra,  an edgeedge with one O(1)Li3Mn3 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with three equivalent O(2)Li5Co octahedra, and edges with six equivalent O(4)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), one Mn(1), and two equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(3)Li3Mn3 octahedra, corners with three equivalent O(4)Li4Co2 octahedra,  an edgeedge with one O(4)Li4Co2 octahedra, edges with two equivalent O(2)Li5Co octahedra, edges with three equivalent O(3)Li3Mn3 octahedra, and edges with six equivalent O(1)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Co(1) atoms to form OLi4Co2 octahedra that share corners with three equivalent O(3)Li3Mn3 octahedra, corners with three equivalent O(4)Li4Co2 octahedra,  an edgeedge with one O(3)Li3Mn3 octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with three equivalent O(4)Li4Co2 octahedra, and edges with six equivalent O(2)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the CIF card [CIF]
data_Li5Mn2CoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.893
_cell_length_b   5.230
_cell_length_c   9.686
_cell_angle_alpha   80.823
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   144.661
_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  0.740  0.261  1.0
  Li  Li1  1  0.500  0.260  0.739  1.0
  Li  Li2  1  0.000  0.239  0.263  1.0
  Li  Li3  1  0.000  0.761  0.737  1.0
  Li  Li4  1  0.000  0.500  0.500  1.0
  Mn  Mn5  1  0.000  0.000  0.000  1.0
  Mn  Mn6  1  0.500  0.500  0.000  1.0
  Co  Co7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.500  0.101  0.117  1.0
  O  O9  1  0.500  0.683  0.605  1.0
  O  O10  1  0.000  0.598  0.120  1.0
  O  O11  1  0.000  0.110  0.610  1.0
  O  O12  1  0.500  0.317  0.395  1.0
  O  O13  1  0.500  0.899  0.883  1.0
  O  O14  1  0.000  0.890  0.390  1.0
  O  O15  1  0.000  0.402  0.880  1.0
[/CIF]
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