The crystal structure described by Li3MnCoO5 crystallizes in the monoclinic C2/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 four equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(2), one O(5), two equivalent O(1), and two equivalent O(3) atoms. In the third Li site, Li(3) is bonded to two equivalent O(5) and three equivalent O(4) atoms to form distorted LiO5 square pyramids that share corners with two equivalent Li(4)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and edges with four equivalent Li(3)O5 square pyramids. The corner-sharing octahedral tilt angles are 13°. In the fourth Li site, Li(4) is bonded to two equivalent O(5) and four equivalent O(4) atoms to form LiO6 octahedra that share corners with four equivalent Li(3)O5 square pyramids, edges with two equivalent Li(4)O6 octahedra, and edges with six equivalent Li(3)O5 square pyramids. Mn(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. Co(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(3), and two equivalent O(5) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(1), two equivalent Li(2), two equivalent Mn(1), and one Co(1) atom. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), and three equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share  a cornercorner with one O(5)Li4Co2 octahedra, corners with two equivalent O(2)Li3Mn3 octahedra, and edges with five equivalent O(2)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Li(2), one Mn(1), and two equivalent Co(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Li(4), three equivalent Li(3), and one Co(1) atom to form OLi5Co octahedra that share corners with two equivalent O(5)Li4Co2 octahedra, corners with two equivalent O(4)Li5Co octahedra, edges with five equivalent O(5)Li4Co2 octahedra, and edges with five equivalent O(4)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-17°. In the fifth O site, O(5) is bonded to one Li(2), one Li(4), two equivalent Li(3), and two equivalent Co(1) atoms to form distorted OLi4Co2 octahedra that share  a cornercorner with one O(2)Li3Mn3 octahedra,  a cornercorner with one O(5)Li4Co2 octahedra, corners with two equivalent O(4)Li5Co octahedra, edges with two equivalent O(5)Li4Co2 octahedra, and edges with five equivalent O(4)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-17°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3MnCoO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.121
_cell_length_b   5.121
_cell_length_c   13.326
_cell_angle_alpha   76.929
_cell_angle_beta   76.929
_cell_angle_gamma   32.806
_symmetry_Int_Tables_number   1
_cell_volume   183.978
_cell_formula_units_Z   2
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  0.500  0.500  1.0
  Li  Li1  1  0.895  0.895  0.717  1.0
  Li  Li2  1  0.312  0.312  0.915  1.0
  Li  Li3  1  0.688  0.688  0.085  1.0
  Li  Li4  1  0.105  0.105  0.283  1.0
  Li  Li5  1  0.000  0.000  0.000  1.0
  Mn  Mn6  1  0.802  0.802  0.398  1.0
  Mn  Mn7  1  0.198  0.198  0.602  1.0
  Co  Co8  1  0.603  0.603  0.821  1.0
  Co  Co9  1  0.397  0.397  0.179  1.0
  O  O10  1  0.434  0.434  0.364  1.0
  O  O11  1  0.833  0.833  0.546  1.0
  O  O12  1  0.241  0.241  0.731  1.0
  O  O13  1  0.656  0.656  0.939  1.0
  O  O14  1  0.037  0.037  0.157  1.0
  O  O15  1  0.566  0.566  0.636  1.0
  O  O16  1  0.963  0.963  0.843  1.0
  O  O17  1  0.344  0.344  0.061  1.0
  O  O18  1  0.759  0.759  0.269  1.0
  O  O19  1  0.167  0.167  0.454  1.0
[/CIF]
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The crystal structure described by Li3MnCoO5 crystallizes in the monoclinic C2/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 four equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(2), one O(5), two equivalent O(1), and two equivalent O(3) atoms. In the third Li site, Li(3) is bonded to two equivalent O(5) and three equivalent O(4) atoms to form distorted LiO5 square pyramids that share corners with two equivalent Li(4)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and edges with four equivalent Li(3)O5 square pyramids. The corner-sharing octahedral tilt angles are 13°. In the fourth Li site, Li(4) is bonded to two equivalent O(5) and four equivalent O(4) atoms to form LiO6 octahedra that share corners with four equivalent Li(3)O5 square pyramids, edges with two equivalent Li(4)O6 octahedra, and edges with six equivalent Li(3)O5 square pyramids. Mn(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. Co(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(3), and two equivalent O(5) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(1), two equivalent Li(2), two equivalent Mn(1), and one Co(1) atom. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), and three equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share  a cornercorner with one O(5)Li4Co2 octahedra, corners with two equivalent O(2)Li3Mn3 octahedra, and edges with five equivalent O(2)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Li(2), one Mn(1), and two equivalent Co(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Li(4), three equivalent Li(3), and one Co(1) atom to form OLi5Co octahedra that share corners with two equivalent O(5)Li4Co2 octahedra, corners with two equivalent O(4)Li5Co octahedra, edges with five equivalent O(5)Li4Co2 octahedra, and edges with five equivalent O(4)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-17°. In the fifth O site, O(5) is bonded to one Li(2), one Li(4), two equivalent Li(3), and two equivalent Co(1) atoms to form distorted OLi4Co2 octahedra that share  a cornercorner with one O(2)Li3Mn3 octahedra,  a cornercorner with one O(5)Li4Co2 octahedra, corners with two equivalent O(4)Li5Co octahedra, edges with two equivalent O(5)Li4Co2 octahedra, and edges with five equivalent O(4)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-17°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3MnCoO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.121
_cell_length_b   5.121
_cell_length_c   13.326
_cell_angle_alpha   76.929
_cell_angle_beta   76.929
_cell_angle_gamma   32.806
_symmetry_Int_Tables_number   1
_cell_volume   183.978
_cell_formula_units_Z   2
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  0.500  0.500  1.0
  Li  Li1  1  0.895  0.895  0.717  1.0
  Li  Li2  1  0.312  0.312  0.915  1.0
  Li  Li3  1  0.688  0.688  0.085  1.0
  Li  Li4  1  0.105  0.105  0.283  1.0
  Li  Li5  1  0.000  0.000  0.000  1.0
  Mn  Mn6  1  0.802  0.802  0.398  1.0
  Mn  Mn7  1  0.198  0.198  0.602  1.0
  Co  Co8  1  0.603  0.603  0.821  1.0
  Co  Co9  1  0.397  0.397  0.179  1.0
  O  O10  1  0.434  0.434  0.364  1.0
  O  O11  1  0.833  0.833  0.546  1.0
  O  O12  1  0.241  0.241  0.731  1.0
  O  O13  1  0.656  0.656  0.939  1.0
  O  O14  1  0.037  0.037  0.157  1.0
  O  O15  1  0.566  0.566  0.636  1.0
  O  O16  1  0.963  0.963  0.843  1.0
  O  O17  1  0.344  0.344  0.061  1.0
  O  O18  1  0.759  0.759  0.269  1.0
  O  O19  1  0.167  0.167  0.454  1.0
[/CIF]
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