The crystal structure described by Li2MnCoO4 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the second Li site, Li(2) 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 three equivalent Mn(1)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. Mn(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. Co(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CoO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. 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(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share corners with three equivalent O(4)Li3Mn2Co octahedra, corners with three equivalent O(2)Li3MnCo2 octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, edges with three equivalent O(4)Li3Mn2Co 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 0-8°. In the second O site, O(2) 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(3)Li3Mn2Co octahedra, corners with three equivalent O(1)Li3MnCo2 octahedra, edges with two equivalent O(2)Li3MnCo2 octahedra, edges with three equivalent O(3)Li3Mn2Co 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 0-8°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share corners with three equivalent O(4)Li3Mn2Co octahedra, corners with three equivalent O(2)Li3MnCo2 octahedra, edges with two equivalent O(3)Li3Mn2Co octahedra, edges with three equivalent O(4)Li3Mn2Co octahedra, edges with three equivalent O(2)Li3MnCo2 octahedra, and edges with four equivalent O(1)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fourth O site, O(4) 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)Li3MnCo2 octahedra, edges with two equivalent O(4)Li3Mn2Co octahedra, edges with three equivalent O(3)Li3Mn2Co octahedra, edges with three equivalent O(1)Li3MnCo2 octahedra, and edges with four equivalent O(2)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. is represented by the CIF file [CIF]
data_Li2MnCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.921
_cell_length_b   5.095
_cell_length_c   5.199
_cell_angle_alpha   100.146
_cell_angle_beta   90.002
_cell_angle_gamma   106.648
_symmetry_Int_Tables_number   1
_cell_volume   72.858
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.247  0.493  0.758  1.0
  Li  Li2  1  0.753  0.506  0.242  1.0
  Mn  Mn3  1  0.500  1.000  0.500  1.0
  O  O4  1  0.387  0.773  0.152  1.0
  O  O5  1  0.615  0.230  0.850  1.0
  O  O6  1  0.887  0.774  0.604  1.0
  O  O7  1  0.112  0.224  0.395  1.0
[/CIF]
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The crystal structure described by Li2MnCoO4 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the second Li site, Li(2) 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 three equivalent Mn(1)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. Mn(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. Co(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CoO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. 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(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share corners with three equivalent O(4)Li3Mn2Co octahedra, corners with three equivalent O(2)Li3MnCo2 octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, edges with three equivalent O(4)Li3Mn2Co 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 0-8°. In the second O site, O(2) 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(3)Li3Mn2Co octahedra, corners with three equivalent O(1)Li3MnCo2 octahedra, edges with two equivalent O(2)Li3MnCo2 octahedra, edges with three equivalent O(3)Li3Mn2Co 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 0-8°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share corners with three equivalent O(4)Li3Mn2Co octahedra, corners with three equivalent O(2)Li3MnCo2 octahedra, edges with two equivalent O(3)Li3Mn2Co octahedra, edges with three equivalent O(4)Li3Mn2Co octahedra, edges with three equivalent O(2)Li3MnCo2 octahedra, and edges with four equivalent O(1)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fourth O site, O(4) 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)Li3MnCo2 octahedra, edges with two equivalent O(4)Li3Mn2Co octahedra, edges with three equivalent O(3)Li3Mn2Co octahedra, edges with three equivalent O(1)Li3MnCo2 octahedra, and edges with four equivalent O(2)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. is represented by the CIF file [CIF]
data_Li2MnCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.921
_cell_length_b   5.095
_cell_length_c   5.199
_cell_angle_alpha   100.146
_cell_angle_beta   90.002
_cell_angle_gamma   106.648
_symmetry_Int_Tables_number   1
_cell_volume   72.858
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.247  0.493  0.758  1.0
  Li  Li2  1  0.753  0.506  0.242  1.0
  Mn  Mn3  1  0.500  1.000  0.500  1.0
  O  O4  1  0.387  0.773  0.152  1.0
  O  O5  1  0.615  0.230  0.850  1.0
  O  O6  1  0.887  0.774  0.604  1.0
  O  O7  1  0.112  0.224  0.395  1.0
[/CIF]
.