The crystal structure described by Li3Mn2(CoO4)2 crystallizes in the triclinic P-1 space group. There are three 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 Mn(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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. The corner-sharing octahedral tilt angles range from 10-17°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with six equivalent Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 7-25°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-18°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted MnO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-18°. 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)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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. The corner-sharing octahedral tilt angles range from 10-17°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted CoO6 octahedra that share 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 Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted 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(3)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 7-25°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), one Mn(2), and one Co(2) atom to form distorted OLi3Mn2Co octahedra that share corners with six equivalent O(1)Li3Mn2Co octahedra, edges with four equivalent O(3)Li2Mn2Co square pyramids, and edges with four equivalent O(2)Li2MnCo2 square pyramids. 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(2), one Co(1), and one Co(2) atom to form OLi2MnCo2 square pyramids that share corners with two equivalent O(3)Li2Mn2Co square pyramids, corners with five equivalent O(2)Li2MnCo2 square pyramids, edges with four equivalent O(1)Li3Mn2Co octahedra, and edges with two equivalent O(3)Li2Mn2Co square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Mn(1), one Mn(2), and one Co(1) atom to form distorted OLi2Mn2Co square pyramids that share corners with two equivalent O(2)Li2MnCo2 square pyramids, corners with five equivalent O(3)Li2Mn2Co square pyramids, edges with four equivalent O(1)Li3Mn2Co octahedra, and edges with two equivalent O(2)Li2MnCo2 square pyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Mn(1), one Co(1), and one Co(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Mn2(CoO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.795
_cell_length_b   5.810
_cell_length_c   5.854
_cell_angle_alpha   119.544
_cell_angle_beta   90.964
_cell_angle_gamma   118.071
_symmetry_Int_Tables_number   1
_cell_volume   143.123
_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  0.000  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  0.000  0.500  0.000  1.0
  Mn  Mn4  1  0.500  0.000  0.000  1.0
  Co  Co5  1  0.000  0.000  0.000  1.0
  Co  Co6  1  0.000  0.500  0.500  1.0
  O  O7  1  0.769  0.559  0.235  1.0
  O  O8  1  0.773  0.027  0.244  1.0
  O  O9  1  0.785  0.985  0.777  1.0
  O  O10  1  0.771  0.457  0.789  1.0
  O  O11  1  0.229  0.543  0.211  1.0
  O  O12  1  0.215  0.015  0.223  1.0
  O  O13  1  0.227  0.973  0.756  1.0
  O  O14  1  0.231  0.441  0.765  1.0
[/CIF]
.
The crystal structure described by Li3Mn2(CoO4)2 crystallizes in the triclinic P-1 space group. There are three 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 Mn(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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. The corner-sharing octahedral tilt angles range from 10-17°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with six equivalent Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 7-25°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-18°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted MnO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-18°. 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)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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. The corner-sharing octahedral tilt angles range from 10-17°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted CoO6 octahedra that share 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 Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted 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(3)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 7-25°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), one Mn(2), and one Co(2) atom to form distorted OLi3Mn2Co octahedra that share corners with six equivalent O(1)Li3Mn2Co octahedra, edges with four equivalent O(3)Li2Mn2Co square pyramids, and edges with four equivalent O(2)Li2MnCo2 square pyramids. 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(2), one Co(1), and one Co(2) atom to form OLi2MnCo2 square pyramids that share corners with two equivalent O(3)Li2Mn2Co square pyramids, corners with five equivalent O(2)Li2MnCo2 square pyramids, edges with four equivalent O(1)Li3Mn2Co octahedra, and edges with two equivalent O(3)Li2Mn2Co square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Mn(1), one Mn(2), and one Co(1) atom to form distorted OLi2Mn2Co square pyramids that share corners with two equivalent O(2)Li2MnCo2 square pyramids, corners with five equivalent O(3)Li2Mn2Co square pyramids, edges with four equivalent O(1)Li3Mn2Co octahedra, and edges with two equivalent O(2)Li2MnCo2 square pyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Mn(1), one Co(1), and one Co(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Mn2(CoO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.795
_cell_length_b   5.810
_cell_length_c   5.854
_cell_angle_alpha   119.544
_cell_angle_beta   90.964
_cell_angle_gamma   118.071
_symmetry_Int_Tables_number   1
_cell_volume   143.123
_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  0.000  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  0.000  0.500  0.000  1.0
  Mn  Mn4  1  0.500  0.000  0.000  1.0
  Co  Co5  1  0.000  0.000  0.000  1.0
  Co  Co6  1  0.000  0.500  0.500  1.0
  O  O7  1  0.769  0.559  0.235  1.0
  O  O8  1  0.773  0.027  0.244  1.0
  O  O9  1  0.785  0.985  0.777  1.0
  O  O10  1  0.771  0.457  0.789  1.0
  O  O11  1  0.229  0.543  0.211  1.0
  O  O12  1  0.215  0.015  0.223  1.0
  O  O13  1  0.227  0.973  0.756  1.0
  O  O14  1  0.231  0.441  0.765  1.0
[/CIF]
.