The material structure described by Li5Mn2CoO8 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Co(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(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 7-12°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two 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 Li(3)O6 octahedra, edges with two equivalent Mn(1)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 6-8°. In the third Li site, Li(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 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 7-12°. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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 Li(3)O6 octahedra, edges with two equivalent Mn(1)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 6-8°. Co(1) is bonded to two equivalent O(3) and four equivalent O(2) 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 Li(3)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 7-11°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), two equivalent Li(2), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share corners with three equivalent O(3)Li3Mn2Co octahedra, corners with three equivalent O(1)Li4Mn2 octahedra,  an edgeedge with one O(1)Li4Mn2 octahedra, edges with three equivalent O(3)Li3Mn2Co octahedra, and edges with eight equivalent O(2)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second O site, O(2) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Mn(1), and one Co(1) atom to form OLi4MnCo octahedra that share corners with six equivalent O(2)Li4MnCo octahedra, edges with four equivalent O(3)Li3Mn2Co octahedra, edges with four equivalent O(1)Li4Mn2 octahedra, and edges with four equivalent O(2)Li4MnCo 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(1)Li4Mn2 octahedra,  an edgeedge with one O(3)Li3Mn2Co octahedra, edges with three equivalent O(1)Li4Mn2 octahedra, and edges with eight equivalent O(2)Li4MnCo 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   5.120
_cell_length_b   5.723
_cell_length_c   5.858
_cell_angle_alpha   60.760
_cell_angle_beta   71.534
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   139.561
_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  0.497  0.253  0.994  1.0
  Li  Li1  1  0.500  0.257  0.500  1.0
  Li  Li2  1  0.500  0.743  0.500  1.0
  Li  Li3  1  0.503  0.747  0.006  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  0.000  0.500  1.000  1.0
  Co  Co7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.230  0.364  0.772  1.0
  O  O9  1  0.212  0.362  0.247  1.0
  O  O10  1  0.212  0.892  0.247  1.0
  O  O11  1  0.239  0.857  0.785  1.0
  O  O12  1  0.761  0.143  0.215  1.0
  O  O13  1  0.788  0.108  0.753  1.0
  O  O14  1  0.788  0.638  0.753  1.0
  O  O15  1  0.770  0.636  0.228  1.0
[/CIF]
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The material structure described by Li5Mn2CoO8 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Co(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(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 7-12°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two 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 Li(3)O6 octahedra, edges with two equivalent Mn(1)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 6-8°. In the third Li site, Li(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 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 7-12°. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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 Li(3)O6 octahedra, edges with two equivalent Mn(1)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 6-8°. Co(1) is bonded to two equivalent O(3) and four equivalent O(2) 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 Li(3)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 7-11°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), two equivalent Li(2), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share corners with three equivalent O(3)Li3Mn2Co octahedra, corners with three equivalent O(1)Li4Mn2 octahedra,  an edgeedge with one O(1)Li4Mn2 octahedra, edges with three equivalent O(3)Li3Mn2Co octahedra, and edges with eight equivalent O(2)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second O site, O(2) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Mn(1), and one Co(1) atom to form OLi4MnCo octahedra that share corners with six equivalent O(2)Li4MnCo octahedra, edges with four equivalent O(3)Li3Mn2Co octahedra, edges with four equivalent O(1)Li4Mn2 octahedra, and edges with four equivalent O(2)Li4MnCo 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(1)Li4Mn2 octahedra,  an edgeedge with one O(3)Li3Mn2Co octahedra, edges with three equivalent O(1)Li4Mn2 octahedra, and edges with eight equivalent O(2)Li4MnCo 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   5.120
_cell_length_b   5.723
_cell_length_c   5.858
_cell_angle_alpha   60.760
_cell_angle_beta   71.534
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   139.561
_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  0.497  0.253  0.994  1.0
  Li  Li1  1  0.500  0.257  0.500  1.0
  Li  Li2  1  0.500  0.743  0.500  1.0
  Li  Li3  1  0.503  0.747  0.006  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  0.000  0.500  1.000  1.0
  Co  Co7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.230  0.364  0.772  1.0
  O  O9  1  0.212  0.362  0.247  1.0
  O  O10  1  0.212  0.892  0.247  1.0
  O  O11  1  0.239  0.857  0.785  1.0
  O  O12  1  0.761  0.143  0.215  1.0
  O  O13  1  0.788  0.108  0.753  1.0
  O  O14  1  0.788  0.638  0.753  1.0
  O  O15  1  0.770  0.636  0.228  1.0
[/CIF]
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