The material described by Li2MnCo3O8 crystallizes in the triclinic P-1 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(4) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. In the second Li site, Li(2) 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 Mn(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. There are three 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(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share 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(3)O6 octahedra. In the third Co site, Co(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share 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. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Mn(1), one Co(1), and one Co(2) atom to form a mixture of corner and edge-sharing OLi2MnCo2 square pyramids. 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(3) atom to form a mixture of corner and edge-sharing OLi2MnCo2 square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(1), one Co(2), and one Co(3) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Co(2), and one Co(3) atom. is represented by the CIF card [CIF]
data_Li2MnCo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.709
_cell_length_b   5.792
_cell_length_c   5.929
_cell_angle_alpha   119.143
_cell_angle_beta   91.117
_cell_angle_gamma   59.508
_symmetry_Int_Tables_number   1
_cell_volume   140.655
_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  0.500  0.000  0.500  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Mn  Mn2  1  0.000  0.000  0.000  1.0
  Co  Co3  1  0.000  0.500  1.000  1.0
  Co  Co4  1  0.500  0.000  1.000  1.0
  Co  Co5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.244  0.009  0.785  1.0
  O  O7  1  0.249  0.531  0.787  1.0
  O  O8  1  0.280  0.461  0.196  1.0
  O  O9  1  0.724  0.040  0.799  1.0
  O  O10  1  0.276  0.960  0.201  1.0
  O  O11  1  0.720  0.539  0.804  1.0
  O  O12  1  0.751  0.469  0.213  1.0
  O  O13  1  0.756  0.991  0.215  1.0
[/CIF]
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The material described by Li2MnCo3O8 crystallizes in the triclinic P-1 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(4) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. In the second Li site, Li(2) 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 Mn(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. There are three 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(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share 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(3)O6 octahedra. In the third Co site, Co(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share 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. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Mn(1), one Co(1), and one Co(2) atom to form a mixture of corner and edge-sharing OLi2MnCo2 square pyramids. 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(3) atom to form a mixture of corner and edge-sharing OLi2MnCo2 square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(1), one Co(2), and one Co(3) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Co(2), and one Co(3) atom. is represented by the CIF card [CIF]
data_Li2MnCo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.709
_cell_length_b   5.792
_cell_length_c   5.929
_cell_angle_alpha   119.143
_cell_angle_beta   91.117
_cell_angle_gamma   59.508
_symmetry_Int_Tables_number   1
_cell_volume   140.655
_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  0.500  0.000  0.500  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Mn  Mn2  1  0.000  0.000  0.000  1.0
  Co  Co3  1  0.000  0.500  1.000  1.0
  Co  Co4  1  0.500  0.000  1.000  1.0
  Co  Co5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.244  0.009  0.785  1.0
  O  O7  1  0.249  0.531  0.787  1.0
  O  O8  1  0.280  0.461  0.196  1.0
  O  O9  1  0.724  0.040  0.799  1.0
  O  O10  1  0.276  0.960  0.201  1.0
  O  O11  1  0.720  0.539  0.804  1.0
  O  O12  1  0.751  0.469  0.213  1.0
  O  O13  1  0.756  0.991  0.215  1.0
[/CIF]
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