The crystal structure described by Li2Mn3CoO8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, and corners with six equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-64°. There are two inequivalent Mn sites. In the first Mn site, 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(1)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. In the second Mn site, Mn(2) 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(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. 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)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(1), and two equivalent Mn(2) atoms. In the second O site, O(2) is bonded to one Li(1), one Mn(1), one Mn(2), and one Co(1) atom to form a mixture of distorted edge and corner-sharing OLiMn2Co tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Mn(2), and one Co(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Mn3CoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.797
_cell_length_b   5.805
_cell_length_c   5.805
_cell_angle_alpha   60.214
_cell_angle_beta   62.348
_cell_angle_gamma   62.347
_symmetry_Int_Tables_number   1
_cell_volume   143.073
_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  0.500  0.500  1.0
  Li  Li1  1  0.134  0.115  0.115  1.0
  Li  Li2  1  0.866  0.885  0.885  1.0
  Mn  Mn3  1  1.000  0.500  0.500  1.0
  Mn  Mn4  1  0.500  1.000  0.500  1.0
  Mn  Mn5  1  0.500  0.500  1.000  1.0
  O  O6  1  0.291  0.242  0.242  1.0
  O  O7  1  0.709  0.758  0.758  1.0
  O  O8  1  0.271  0.255  0.703  1.0
  O  O9  1  0.707  0.269  0.269  1.0
  O  O10  1  0.271  0.703  0.255  1.0
  O  O11  1  0.729  0.297  0.745  1.0
  O  O12  1  0.293  0.731  0.731  1.0
  O  O13  1  0.729  0.745  0.297  1.0
[/CIF]
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The crystal structure described by Li2Mn3CoO8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, and corners with six equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-64°. There are two inequivalent Mn sites. In the first Mn site, 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(1)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. In the second Mn site, Mn(2) 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(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. 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)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(1), and two equivalent Mn(2) atoms. In the second O site, O(2) is bonded to one Li(1), one Mn(1), one Mn(2), and one Co(1) atom to form a mixture of distorted edge and corner-sharing OLiMn2Co tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Mn(2), and one Co(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Mn3CoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.797
_cell_length_b   5.805
_cell_length_c   5.805
_cell_angle_alpha   60.214
_cell_angle_beta   62.348
_cell_angle_gamma   62.347
_symmetry_Int_Tables_number   1
_cell_volume   143.073
_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  0.500  0.500  1.0
  Li  Li1  1  0.134  0.115  0.115  1.0
  Li  Li2  1  0.866  0.885  0.885  1.0
  Mn  Mn3  1  1.000  0.500  0.500  1.0
  Mn  Mn4  1  0.500  1.000  0.500  1.0
  Mn  Mn5  1  0.500  0.500  1.000  1.0
  O  O6  1  0.291  0.242  0.242  1.0
  O  O7  1  0.709  0.758  0.758  1.0
  O  O8  1  0.271  0.255  0.703  1.0
  O  O9  1  0.707  0.269  0.269  1.0
  O  O10  1  0.271  0.703  0.255  1.0
  O  O11  1  0.729  0.297  0.745  1.0
  O  O12  1  0.293  0.731  0.731  1.0
  O  O13  1  0.729  0.745  0.297  1.0
[/CIF]
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