The crystal structure described by Li5Mn(CoO4)2 is beta Polonium-derived structured and crystallizes in the monoclinic P2/m space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. 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 Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the third Li site, Li(3) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. In the fourth Li site, Li(4) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. 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 Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Mn(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share corners with two equivalent O(1)Li3MnCo2 octahedra, corners with four equivalent O(3)Li4Co2 octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, edges with two equivalent O(3)Li4Co2 octahedra, and edges with eight equivalent O(2)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Mn(1), and one Co(1) atom to form OLi4MnCo octahedra that share corners with six equivalent O(2)Li4MnCo octahedra, edges with four equivalent O(1)Li3MnCo2 octahedra, edges with four equivalent O(3)Li4Co2 octahedra, and edges with four equivalent O(2)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the third O site, O(3) is bonded to one Li(3), one Li(4), two equivalent Li(2), and two equivalent Co(1) atoms to form OLi4Co2 octahedra that share corners with two equivalent O(3)Li4Co2 octahedra, corners with four equivalent O(1)Li3MnCo2 octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, edges with two equivalent O(3)Li4Co2 octahedra, and edges with eight equivalent O(2)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-6°. is represented by the CIF card [CIF]
data_Li5Mn(CoO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.908
_cell_length_b   4.971
_cell_length_c   5.071
_cell_angle_alpha   71.592
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   141.320
_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  0.740  0.000  0.500  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Li  Li3  1  0.260  0.000  0.500  1.0
  Li  Li4  1  0.500  0.000  0.000  1.0
  Mn  Mn5  1  0.000  0.000  0.000  1.0
  Co  Co6  1  0.741  0.500  0.000  1.0
  Co  Co7  1  0.259  0.500  0.000  1.0
  O  O8  1  0.000  0.758  0.771  1.0
  O  O9  1  0.768  0.250  0.780  1.0
  O  O10  1  0.500  0.725  0.760  1.0
  O  O11  1  0.232  0.250  0.780  1.0
  O  O12  1  0.000  0.242  0.229  1.0
  O  O13  1  0.768  0.750  0.220  1.0
  O  O14  1  0.500  0.275  0.240  1.0
  O  O15  1  0.232  0.750  0.220  1.0
[/CIF]
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The crystal structure described by Li5Mn(CoO4)2 is beta Polonium-derived structured and crystallizes in the monoclinic P2/m space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. 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 Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the third Li site, Li(3) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. In the fourth Li site, Li(4) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. 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 Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Mn(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share corners with two equivalent O(1)Li3MnCo2 octahedra, corners with four equivalent O(3)Li4Co2 octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, edges with two equivalent O(3)Li4Co2 octahedra, and edges with eight equivalent O(2)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Mn(1), and one Co(1) atom to form OLi4MnCo octahedra that share corners with six equivalent O(2)Li4MnCo octahedra, edges with four equivalent O(1)Li3MnCo2 octahedra, edges with four equivalent O(3)Li4Co2 octahedra, and edges with four equivalent O(2)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the third O site, O(3) is bonded to one Li(3), one Li(4), two equivalent Li(2), and two equivalent Co(1) atoms to form OLi4Co2 octahedra that share corners with two equivalent O(3)Li4Co2 octahedra, corners with four equivalent O(1)Li3MnCo2 octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, edges with two equivalent O(3)Li4Co2 octahedra, and edges with eight equivalent O(2)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-6°. is represented by the CIF card [CIF]
data_Li5Mn(CoO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.908
_cell_length_b   4.971
_cell_length_c   5.071
_cell_angle_alpha   71.592
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   141.320
_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  0.740  0.000  0.500  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Li  Li3  1  0.260  0.000  0.500  1.0
  Li  Li4  1  0.500  0.000  0.000  1.0
  Mn  Mn5  1  0.000  0.000  0.000  1.0
  Co  Co6  1  0.741  0.500  0.000  1.0
  Co  Co7  1  0.259  0.500  0.000  1.0
  O  O8  1  0.000  0.758  0.771  1.0
  O  O9  1  0.768  0.250  0.780  1.0
  O  O10  1  0.500  0.725  0.760  1.0
  O  O11  1  0.232  0.250  0.780  1.0
  O  O12  1  0.000  0.242  0.229  1.0
  O  O13  1  0.768  0.750  0.220  1.0
  O  O14  1  0.500  0.275  0.240  1.0
  O  O15  1  0.232  0.750  0.220  1.0
[/CIF]
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