The material structure described by Li3Mn(CoO2)4 is alpha Po-derived structured and 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(3)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, 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 3-8°. 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(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(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. 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(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(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are three inequivalent Co sites. In the first Co site, 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 Co(2)O6 octahedra, 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(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. 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 corners with six equivalent Co(1)O6 octahedra, 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(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. In the third Co site, Co(3) 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, 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 3-8°. 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(3) atoms to form OLi3MnCo2 octahedra that share corners with six equivalent O(1)Li3MnCo2 octahedra, edges with four equivalent O(3)Li2Co4 octahedra, and edges with eight equivalent O(2)Li2MnCo3 octahedra. 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), one Co(2), and one Co(3) atom to form OLi2MnCo3 octahedra that share corners with six equivalent O(2)Li2MnCo3 octahedra, edges with four equivalent O(3)Li2Co4 octahedra, edges with four equivalent O(2)Li2MnCo3 octahedra, and edges with four equivalent O(1)Li3MnCo2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Li(1), one Co(1), one Co(2), and two equivalent Co(3) atoms to form OLi2Co4 octahedra that share corners with six equivalent O(3)Li2Co4 octahedra, edges with four equivalent O(1)Li3MnCo2 octahedra, and edges with eight equivalent O(2)Li2MnCo3 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Mn(CoO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.938
_cell_length_b   5.938
_cell_length_c   6.009
_cell_angle_alpha   59.560
_cell_angle_beta   59.560
_cell_angle_gamma   60.066
_symmetry_Int_Tables_number   1
_cell_volume   148.915
_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  0.500  0.500  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.500  0.000  0.500  1.0
  Mn  Mn3  1  0.500  0.500  0.000  1.0
  Co  Co4  1  0.500  0.500  0.500  1.0
  Co  Co5  1  0.000  0.000  0.000  1.0
  Co  Co6  1  0.000  0.500  0.000  1.0
  Co  Co7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.736  0.736  0.771  1.0
  O  O9  1  0.732  0.267  0.768  1.0
  O  O10  1  0.267  0.732  0.768  1.0
  O  O11  1  0.250  0.250  0.764  1.0
  O  O12  1  0.750  0.750  0.236  1.0
  O  O13  1  0.733  0.268  0.232  1.0
  O  O14  1  0.268  0.733  0.232  1.0
  O  O15  1  0.264  0.264  0.229  1.0
[/CIF]
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The material structure described by Li3Mn(CoO2)4 is alpha Po-derived structured and 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(3)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, 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 3-8°. 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(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(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. 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(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(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are three inequivalent Co sites. In the first Co site, 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 Co(2)O6 octahedra, 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(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. 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 corners with six equivalent Co(1)O6 octahedra, 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(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. In the third Co site, Co(3) 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, 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 3-8°. 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(3) atoms to form OLi3MnCo2 octahedra that share corners with six equivalent O(1)Li3MnCo2 octahedra, edges with four equivalent O(3)Li2Co4 octahedra, and edges with eight equivalent O(2)Li2MnCo3 octahedra. 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), one Co(2), and one Co(3) atom to form OLi2MnCo3 octahedra that share corners with six equivalent O(2)Li2MnCo3 octahedra, edges with four equivalent O(3)Li2Co4 octahedra, edges with four equivalent O(2)Li2MnCo3 octahedra, and edges with four equivalent O(1)Li3MnCo2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Li(1), one Co(1), one Co(2), and two equivalent Co(3) atoms to form OLi2Co4 octahedra that share corners with six equivalent O(3)Li2Co4 octahedra, edges with four equivalent O(1)Li3MnCo2 octahedra, and edges with eight equivalent O(2)Li2MnCo3 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Mn(CoO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.938
_cell_length_b   5.938
_cell_length_c   6.009
_cell_angle_alpha   59.560
_cell_angle_beta   59.560
_cell_angle_gamma   60.066
_symmetry_Int_Tables_number   1
_cell_volume   148.915
_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  0.500  0.500  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.500  0.000  0.500  1.0
  Mn  Mn3  1  0.500  0.500  0.000  1.0
  Co  Co4  1  0.500  0.500  0.500  1.0
  Co  Co5  1  0.000  0.000  0.000  1.0
  Co  Co6  1  0.000  0.500  0.000  1.0
  Co  Co7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.736  0.736  0.771  1.0
  O  O9  1  0.732  0.267  0.768  1.0
  O  O10  1  0.267  0.732  0.768  1.0
  O  O11  1  0.250  0.250  0.764  1.0
  O  O12  1  0.750  0.750  0.236  1.0
  O  O13  1  0.733  0.268  0.232  1.0
  O  O14  1  0.268  0.733  0.232  1.0
  O  O15  1  0.264  0.264  0.229  1.0
[/CIF]
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