The material described by Li2MnCoO4 is alpha Po-derived structured and crystallizes in the trigonal R-3m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent O(2) and three 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 three equivalent Mn(1)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the second Li site, Li(2) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third Li site, Li(3) is bonded to six equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with six equivalent Li(3)O6 octahedra, and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 6°. Mn(1) is bonded to three equivalent O(1) and three equivalent O(2) 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 three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. Co(1) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form CoO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2) and three equivalent Mn(1) atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(4)Li3Co3 octahedra, corners with three equivalent O(1)Li3Mn3 octahedra, edges with three equivalent O(4)Li3Co3 octahedra, edges with three equivalent O(1)Li3Mn3 octahedra, and edges with six equivalent O(2)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to three equivalent Li(3) and three equivalent Co(1) atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to three equivalent Li(1) and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(3)Li3Co3 octahedra, corners with three equivalent O(2)Li3Mn3 octahedra, edges with three equivalent O(3)Li3Co3 octahedra, edges with three equivalent O(2)Li3Mn3 octahedra, and edges with six equivalent O(4)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the CIF card [CIF]
data_Li2MnCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.971
_cell_length_b   2.971
_cell_length_c   19.492
_cell_angle_alpha   85.629
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   148.459
_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  0.876  0.752  0.372  1.0
  Li  Li1  1  0.125  0.250  0.625  1.0
  Li  Li2  1  0.374  0.748  0.878  1.0
  Li  Li3  1  0.625  0.250  0.125  1.0
  Mn  Mn4  1  0.500  0.000  0.500  1.0
  Mn  Mn5  1  0.750  0.500  0.750  1.0
  Co  Co6  1  1.000  1.000  0.000  1.0
  Co  Co7  1  0.250  0.500  0.250  1.0
  O  O8  1  0.814  0.628  0.558  1.0
  O  O9  1  0.064  0.128  0.808  1.0
  O  O10  1  0.315  0.630  0.055  1.0
  O  O11  1  0.565  0.130  0.305  1.0
  O  O12  1  0.935  0.870  0.195  1.0
  O  O13  1  0.186  0.372  0.442  1.0
  O  O14  1  0.436  0.872  0.692  1.0
  O  O15  1  0.685  0.370  0.945  1.0
[/CIF]
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The material described by Li2MnCoO4 is alpha Po-derived structured and crystallizes in the trigonal R-3m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent O(2) and three 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 three equivalent Mn(1)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the second Li site, Li(2) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third Li site, Li(3) is bonded to six equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with six equivalent Li(3)O6 octahedra, and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 6°. Mn(1) is bonded to three equivalent O(1) and three equivalent O(2) 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 three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. Co(1) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form CoO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2) and three equivalent Mn(1) atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(4)Li3Co3 octahedra, corners with three equivalent O(1)Li3Mn3 octahedra, edges with three equivalent O(4)Li3Co3 octahedra, edges with three equivalent O(1)Li3Mn3 octahedra, and edges with six equivalent O(2)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to three equivalent Li(3) and three equivalent Co(1) atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to three equivalent Li(1) and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(3)Li3Co3 octahedra, corners with three equivalent O(2)Li3Mn3 octahedra, edges with three equivalent O(3)Li3Co3 octahedra, edges with three equivalent O(2)Li3Mn3 octahedra, and edges with six equivalent O(4)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the CIF card [CIF]
data_Li2MnCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.971
_cell_length_b   2.971
_cell_length_c   19.492
_cell_angle_alpha   85.629
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   148.459
_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  0.876  0.752  0.372  1.0
  Li  Li1  1  0.125  0.250  0.625  1.0
  Li  Li2  1  0.374  0.748  0.878  1.0
  Li  Li3  1  0.625  0.250  0.125  1.0
  Mn  Mn4  1  0.500  0.000  0.500  1.0
  Mn  Mn5  1  0.750  0.500  0.750  1.0
  Co  Co6  1  1.000  1.000  0.000  1.0
  Co  Co7  1  0.250  0.500  0.250  1.0
  O  O8  1  0.814  0.628  0.558  1.0
  O  O9  1  0.064  0.128  0.808  1.0
  O  O10  1  0.315  0.630  0.055  1.0
  O  O11  1  0.565  0.130  0.305  1.0
  O  O12  1  0.935  0.870  0.195  1.0
  O  O13  1  0.186  0.372  0.442  1.0
  O  O14  1  0.436  0.872  0.692  1.0
  O  O15  1  0.685  0.370  0.945  1.0
[/CIF]
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