The material structure described by Li5Mn2CoO8 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/m space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)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 7-9°. In the second Li site, Li(2) is bonded to two equivalent O(4) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)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 7-10°. 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 two equivalent Li(2)O6 octahedra, corners with four 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(4)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. In the fourth Li site, Li(4) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Li(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(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-13°. Mn(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with six equivalent Li(4)O6 octahedra, edges with two equivalent Li(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(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-13°. Co(1) is bonded to two equivalent O(1) and four equivalent O(3) 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 Li(2)O6 octahedra, edges with two equivalent Co(1)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 are 7°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(4), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share corners with two equivalent O(1)Li3Mn2Co octahedra, corners with four equivalent O(4)Li4Mn2 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(4)Li4Mn2 octahedra, edges with four equivalent O(3)Li3MnCo2 octahedra, and edges with four equivalent O(2)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the second O site, O(2) is bonded to one Li(4), two equivalent Li(1), two equivalent Li(3), and one Mn(1) atom to form OLi5Mn octahedra that share corners with two equivalent O(3)Li3MnCo2 octahedra, corners with four equivalent O(2)Li5Mn octahedra, edges with four equivalent O(1)Li3Mn2Co octahedra, edges with four equivalent O(4)Li4Mn2 octahedra, and edges with four equivalent O(2)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the third O site, O(3) is bonded to one Li(4), two equivalent Li(2), one Mn(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share corners with two equivalent O(2)Li5Mn octahedra, corners with four equivalent O(3)Li3MnCo2 octahedra, edges with four equivalent O(1)Li3Mn2Co octahedra, edges with four equivalent O(3)Li3MnCo2 octahedra, and edges with four equivalent O(4)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), two equivalent Li(4), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share corners with two equivalent O(4)Li4Mn2 octahedra, corners with four equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(4)Li4Mn2 octahedra, edges with four equivalent O(3)Li3MnCo2 octahedra, and edges with four equivalent O(2)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-13°. is represented by the CIF card [CIF]
data_Li5Mn2CoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.879
_cell_length_b   5.880
_cell_length_c   8.153
_cell_angle_alpha   89.076
_cell_angle_beta   89.991
_cell_angle_gamma   89.984
_symmetry_Int_Tables_number   1
_cell_volume   138.021
_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  0.500  0.250  0.750  1.0
  Li  Li1  1  0.500  0.250  0.250  1.0
  Li  Li2  1  0.500  0.750  0.750  1.0
  Li  Li3  1  0.500  0.750  0.250  1.0
  Li  Li4  1  0.999  0.509  0.021  1.0
  Li  Li5  1  0.001  0.991  0.480  1.0
  Mn  Mn6  1  0.001  0.999  0.007  1.0
  Mn  Mn7  1  0.999  0.501  0.493  1.0
  O  O8  1  0.500  0.230  0.987  1.0
  O  O9  1  0.500  0.270  0.513  1.0
  O  O10  1  0.000  0.004  0.230  1.0
  O  O11  1  1.000  0.496  0.270  1.0
  O  O12  1  1.000  0.473  0.741  1.0
  O  O13  1  0.000  0.027  0.759  1.0
  O  O14  1  0.500  0.720  0.505  1.0
  O  O15  1  0.500  0.780  0.995  1.0
[/CIF]
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The material structure described by Li5Mn2CoO8 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/m space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)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 7-9°. In the second Li site, Li(2) is bonded to two equivalent O(4) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)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 7-10°. 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 two equivalent Li(2)O6 octahedra, corners with four 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(4)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. In the fourth Li site, Li(4) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Li(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(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-13°. Mn(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with six equivalent Li(4)O6 octahedra, edges with two equivalent Li(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(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-13°. Co(1) is bonded to two equivalent O(1) and four equivalent O(3) 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 Li(2)O6 octahedra, edges with two equivalent Co(1)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 are 7°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(4), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share corners with two equivalent O(1)Li3Mn2Co octahedra, corners with four equivalent O(4)Li4Mn2 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(4)Li4Mn2 octahedra, edges with four equivalent O(3)Li3MnCo2 octahedra, and edges with four equivalent O(2)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the second O site, O(2) is bonded to one Li(4), two equivalent Li(1), two equivalent Li(3), and one Mn(1) atom to form OLi5Mn octahedra that share corners with two equivalent O(3)Li3MnCo2 octahedra, corners with four equivalent O(2)Li5Mn octahedra, edges with four equivalent O(1)Li3Mn2Co octahedra, edges with four equivalent O(4)Li4Mn2 octahedra, and edges with four equivalent O(2)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the third O site, O(3) is bonded to one Li(4), two equivalent Li(2), one Mn(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share corners with two equivalent O(2)Li5Mn octahedra, corners with four equivalent O(3)Li3MnCo2 octahedra, edges with four equivalent O(1)Li3Mn2Co octahedra, edges with four equivalent O(3)Li3MnCo2 octahedra, and edges with four equivalent O(4)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), two equivalent Li(4), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share corners with two equivalent O(4)Li4Mn2 octahedra, corners with four equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(4)Li4Mn2 octahedra, edges with four equivalent O(3)Li3MnCo2 octahedra, and edges with four equivalent O(2)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-13°. is represented by the CIF card [CIF]
data_Li5Mn2CoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.879
_cell_length_b   5.880
_cell_length_c   8.153
_cell_angle_alpha   89.076
_cell_angle_beta   89.991
_cell_angle_gamma   89.984
_symmetry_Int_Tables_number   1
_cell_volume   138.021
_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  0.500  0.250  0.750  1.0
  Li  Li1  1  0.500  0.250  0.250  1.0
  Li  Li2  1  0.500  0.750  0.750  1.0
  Li  Li3  1  0.500  0.750  0.250  1.0
  Li  Li4  1  0.999  0.509  0.021  1.0
  Li  Li5  1  0.001  0.991  0.480  1.0
  Mn  Mn6  1  0.001  0.999  0.007  1.0
  Mn  Mn7  1  0.999  0.501  0.493  1.0
  O  O8  1  0.500  0.230  0.987  1.0
  O  O9  1  0.500  0.270  0.513  1.0
  O  O10  1  0.000  0.004  0.230  1.0
  O  O11  1  1.000  0.496  0.270  1.0
  O  O12  1  1.000  0.473  0.741  1.0
  O  O13  1  0.000  0.027  0.759  1.0
  O  O14  1  0.500  0.720  0.505  1.0
  O  O15  1  0.500  0.780  0.995  1.0
[/CIF]
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