The material structure described by Li3MnCo3O8 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) 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 Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Co(2)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 1-7°. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Co(2)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 1-7°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. In the second Co site, Co(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form CoO6 octahedra that share 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 Co(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) 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 six equivalent O(1)Li3MnCo2 octahedra, edges with four equivalent O(3)Li2Co3 square pyramids, and edges with eight equivalent O(2)Li2MnCo2 square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Mn(1), one Co(1), and one Co(2) atom to form OLi2MnCo2 square pyramids that share corners with two equivalent O(3)Li2Co3 square pyramids, corners with seven equivalent O(2)Li2MnCo2 square pyramids, edges with four equivalent O(1)Li3MnCo2 octahedra, edges with two equivalent O(3)Li2Co3 square pyramids, and edges with two equivalent O(2)Li2MnCo2 square pyramids. In the third O site, O(3) is bonded to two equivalent Li(1), one Co(2), and two equivalent Co(1) atoms to form OLi2Co3 square pyramids that share corners with four equivalent O(2)Li2MnCo2 square pyramids, corners with five equivalent O(3)Li2Co3 square pyramids, edges with four equivalent O(1)Li3MnCo2 octahedra, and edges with four equivalent O(2)Li2MnCo2 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3MnCo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.812
_cell_length_b   5.812
_cell_length_c   5.910
_cell_angle_alpha   119.429
_cell_angle_beta   90.688
_cell_angle_gamma   59.165
_symmetry_Int_Tables_number   1
_cell_volume   141.422
_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  0.000  0.000  0.500  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  1.000  1.000  0.000  1.0
  Co  Co4  1  1.000  0.500  0.000  1.0
  Co  Co5  1  0.500  1.000  0.000  1.0
  Co  Co6  1  0.500  0.500  1.000  1.0
  O  O7  1  0.234  0.004  0.770  1.0
  O  O8  1  0.248  0.527  0.783  1.0
  O  O9  1  0.268  0.477  0.209  1.0
  O  O10  1  0.744  0.031  0.783  1.0
  O  O11  1  0.256  0.969  0.217  1.0
  O  O12  1  0.732  0.523  0.791  1.0
  O  O13  1  0.752  0.473  0.217  1.0
  O  O14  1  0.766  0.996  0.230  1.0
[/CIF]
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The material structure described by Li3MnCo3O8 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) 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 Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Co(2)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 1-7°. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Co(2)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 1-7°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. In the second Co site, Co(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form CoO6 octahedra that share 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 Co(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) 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 six equivalent O(1)Li3MnCo2 octahedra, edges with four equivalent O(3)Li2Co3 square pyramids, and edges with eight equivalent O(2)Li2MnCo2 square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Mn(1), one Co(1), and one Co(2) atom to form OLi2MnCo2 square pyramids that share corners with two equivalent O(3)Li2Co3 square pyramids, corners with seven equivalent O(2)Li2MnCo2 square pyramids, edges with four equivalent O(1)Li3MnCo2 octahedra, edges with two equivalent O(3)Li2Co3 square pyramids, and edges with two equivalent O(2)Li2MnCo2 square pyramids. In the third O site, O(3) is bonded to two equivalent Li(1), one Co(2), and two equivalent Co(1) atoms to form OLi2Co3 square pyramids that share corners with four equivalent O(2)Li2MnCo2 square pyramids, corners with five equivalent O(3)Li2Co3 square pyramids, edges with four equivalent O(1)Li3MnCo2 octahedra, and edges with four equivalent O(2)Li2MnCo2 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3MnCo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.812
_cell_length_b   5.812
_cell_length_c   5.910
_cell_angle_alpha   119.429
_cell_angle_beta   90.688
_cell_angle_gamma   59.165
_symmetry_Int_Tables_number   1
_cell_volume   141.422
_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  0.000  0.000  0.500  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  1.000  1.000  0.000  1.0
  Co  Co4  1  1.000  0.500  0.000  1.0
  Co  Co5  1  0.500  1.000  0.000  1.0
  Co  Co6  1  0.500  0.500  1.000  1.0
  O  O7  1  0.234  0.004  0.770  1.0
  O  O8  1  0.248  0.527  0.783  1.0
  O  O9  1  0.268  0.477  0.209  1.0
  O  O10  1  0.744  0.031  0.783  1.0
  O  O11  1  0.256  0.969  0.217  1.0
  O  O12  1  0.732  0.523  0.791  1.0
  O  O13  1  0.752  0.473  0.217  1.0
  O  O14  1  0.766  0.996  0.230  1.0
[/CIF]
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