The material described by Li4MnCo2O7 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2 space group. There are eight 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(7) atoms to form LiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(3)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(7)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 6-13°. 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 two equivalent Li(8)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)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 5-10°. In the third Li site, Li(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, corners with two equivalent Co(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(8)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 4-14°. In the fourth Li site, Li(4) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(8)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Co(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the fifth Li site, Li(5) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, corners with two equivalent Co(4)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the sixth Li site, Li(6) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with two equivalent Li(8)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the seventh Li site, Li(7) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(4)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(6)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 6-9°. In the eighth Li site, Li(8) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(6)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(7) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Li(7)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(7)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 5-8°. In the second Mn site, Mn(2) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(6)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. There are four 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(7) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(6)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the second Co site, Co(2) 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 two equivalent Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(7)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Mn(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 Co(1)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. 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 corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(4)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 Li(8)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-14°. In the fourth Co site, Co(4) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Li(7)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(7), one Mn(1), one Co(1), and one Co(2) atom to form OLi3MnCo2 octahedra that share corners with two equivalent O(6)Li3Mn2Co octahedra, corners with two equivalent O(1)Li3MnCo2 octahedra, corners with two equivalent O(3)Li4Co2 octahedra,  an edgeedge with one O(6)Li3Mn2Co octahedra,  an edgeedge with one O(3)Li4Co2 octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, edges with four equivalent O(2)Li3Co3 octahedra, and edges with four equivalent O(7)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Co(1), one Co(2), and one Co(3) atom to form OLi3Co3 octahedra that share corners with two equivalent O(2)Li3Co3 octahedra, corners with two equivalent O(7)Li3Mn2Co octahedra, corners with two equivalent O(4)Li4Co2 octahedra,  an edgeedge with one O(7)Li3Mn2Co octahedra,  an edgeedge with one O(4)Li4Co2 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with four equivalent O(1)Li3MnCo2 octahedra, and edges with four equivalent O(3)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Li(4), one Li(8), one Co(2), and one Co(3) atom to form OLi4Co2 octahedra that share corners with two equivalent O(1)Li3MnCo2 octahedra, corners with two equivalent O(3)Li4Co2 octahedra, corners with two equivalent O(5)Li4MnCo octahedra,  an edgeedge with one O(1)Li3MnCo2 octahedra,  an edgeedge with one O(5)Li4MnCo octahedra, edges with two equivalent O(3)Li4Co2 octahedra, edges with four equivalent O(2)Li3Co3 octahedra, and edges with four equivalent O(4)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 3-14°. In the fourth O site, O(4) is bonded to one Li(3), one Li(4), one Li(5), one Li(8), one Co(3), and one Co(4) atom to form OLi4Co2 octahedra that share corners with two equivalent O(2)Li3Co3 octahedra, corners with two equivalent O(6)Li3Mn2Co octahedra, corners with two equivalent O(4)Li4Co2 octahedra,  an edgeedge with one O(2)Li3Co3 octahedra,  an edgeedge with one O(6)Li3Mn2Co octahedra, edges with two equivalent O(4)Li4Co2 octahedra, edges with four equivalent O(3)Li4Co2 octahedra, and edges with four equivalent O(5)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the fifth O site, O(5) is bonded to one Li(4), one Li(5), one Li(6), one Li(8), one Mn(2), and one Co(4) atom to form OLi4MnCo octahedra that share corners with two equivalent O(7)Li3Mn2Co octahedra, corners with two equivalent O(3)Li4Co2 octahedra, corners with two equivalent O(5)Li4MnCo octahedra,  an edgeedge with one O(7)Li3Mn2Co octahedra,  an edgeedge with one O(3)Li4Co2 octahedra, edges with two equivalent O(5)Li4MnCo octahedra, edges with four equivalent O(6)Li3Mn2Co octahedra, and edges with four equivalent O(4)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the sixth O site, O(6) is bonded to one Li(5), one Li(6), one Li(7), one Mn(1), one Mn(2), and one Co(4) atom to form OLi3Mn2Co octahedra that share corners with two equivalent O(6)Li3Mn2Co octahedra, corners with two equivalent O(1)Li3MnCo2 octahedra, corners with two equivalent O(4)Li4Co2 octahedra,  an edgeedge with one O(1)Li3MnCo2 octahedra,  an edgeedge with one O(4)Li4Co2 octahedra, edges with two equivalent O(6)Li3Mn2Co octahedra, edges with four equivalent O(7)Li3Mn2Co octahedra, and edges with four equivalent O(5)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the seventh O site, O(7) is bonded to one Li(1), one Li(6), one Li(7), one Mn(1), one Mn(2), and one Co(1) atom to form OLi3Mn2Co octahedra that share corners with two equivalent O(2)Li3Co3 octahedra, corners with two equivalent O(7)Li3Mn2Co octahedra, corners with two equivalent O(5)Li4MnCo octahedra,  an edgeedge with one O(2)Li3Co3 octahedra,  an edgeedge with one O(5)Li4MnCo octahedra, edges with two equivalent O(7)Li3Mn2Co octahedra, edges with four equivalent O(6)Li3Mn2Co octahedra, and edges with four equivalent O(1)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4MnCo2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.309
_cell_length_b   10.309
_cell_length_c   5.154
_cell_angle_alpha   84.977
_cell_angle_beta   84.977
_cell_angle_gamma   151.335
_symmetry_Int_Tables_number   1
_cell_volume   245.764
_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  0.926  0.074  0.500  1.0
  Li  Li1  1  0.356  0.644  0.500  1.0
  Li  Li2  1  0.783  0.217  0.500  1.0
  Li  Li3  1  0.213  0.787  0.500  1.0
  Li  Li4  1  0.648  0.352  0.500  1.0
  Li  Li5  1  0.074  0.926  0.500  1.0
  Li  Li6  1  0.499  0.501  0.500  1.0
  Li  Li7  1  0.715  0.285  0.000  1.0
  Mn  Mn8  1  0.999  0.001  0.000  1.0
  Mn  Mn9  1  0.574  0.426  0.000  1.0
  Co  Co10  1  0.428  0.572  0.000  1.0
  Co  Co11  1  0.855  0.145  0.000  1.0
  Co  Co12  1  0.280  0.720  0.000  1.0
  Co  Co13  1  0.145  0.855  0.000  1.0
  O  O14  1  0.702  0.847  0.228  1.0
  O  O15  1  0.109  0.392  0.211  1.0
  O  O16  1  0.558  0.972  0.228  1.0
  O  O17  1  0.985  0.560  0.241  1.0
  O  O18  1  0.385  0.107  0.221  1.0
  O  O19  1  0.823  0.679  0.216  1.0
  O  O20  1  0.281  0.281  0.233  1.0
  O  O21  1  0.153  0.298  0.772  1.0
  O  O22  1  0.608  0.891  0.789  1.0
  O  O23  1  0.028  0.442  0.772  1.0
  O  O24  1  0.440  0.015  0.759  1.0
  O  O25  1  0.893  0.615  0.779  1.0
  O  O26  1  0.321  0.177  0.784  1.0
  O  O27  1  0.719  0.719  0.767  1.0
[/CIF]
.
The material described by Li4MnCo2O7 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2 space group. There are eight 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(7) atoms to form LiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(3)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(7)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 6-13°. 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 two equivalent Li(8)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)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 5-10°. In the third Li site, Li(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, corners with two equivalent Co(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(8)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 4-14°. In the fourth Li site, Li(4) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(8)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Co(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the fifth Li site, Li(5) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, corners with two equivalent Co(4)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the sixth Li site, Li(6) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with two equivalent Li(8)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the seventh Li site, Li(7) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(4)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(6)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 6-9°. In the eighth Li site, Li(8) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(6)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(7) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Li(7)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(7)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 5-8°. In the second Mn site, Mn(2) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(6)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. There are four 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(7) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(6)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the second Co site, Co(2) 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 two equivalent Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(7)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Mn(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 Co(1)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. 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 corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(4)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 Li(8)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-14°. In the fourth Co site, Co(4) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Li(7)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(7), one Mn(1), one Co(1), and one Co(2) atom to form OLi3MnCo2 octahedra that share corners with two equivalent O(6)Li3Mn2Co octahedra, corners with two equivalent O(1)Li3MnCo2 octahedra, corners with two equivalent O(3)Li4Co2 octahedra,  an edgeedge with one O(6)Li3Mn2Co octahedra,  an edgeedge with one O(3)Li4Co2 octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, edges with four equivalent O(2)Li3Co3 octahedra, and edges with four equivalent O(7)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Co(1), one Co(2), and one Co(3) atom to form OLi3Co3 octahedra that share corners with two equivalent O(2)Li3Co3 octahedra, corners with two equivalent O(7)Li3Mn2Co octahedra, corners with two equivalent O(4)Li4Co2 octahedra,  an edgeedge with one O(7)Li3Mn2Co octahedra,  an edgeedge with one O(4)Li4Co2 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with four equivalent O(1)Li3MnCo2 octahedra, and edges with four equivalent O(3)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Li(4), one Li(8), one Co(2), and one Co(3) atom to form OLi4Co2 octahedra that share corners with two equivalent O(1)Li3MnCo2 octahedra, corners with two equivalent O(3)Li4Co2 octahedra, corners with two equivalent O(5)Li4MnCo octahedra,  an edgeedge with one O(1)Li3MnCo2 octahedra,  an edgeedge with one O(5)Li4MnCo octahedra, edges with two equivalent O(3)Li4Co2 octahedra, edges with four equivalent O(2)Li3Co3 octahedra, and edges with four equivalent O(4)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 3-14°. In the fourth O site, O(4) is bonded to one Li(3), one Li(4), one Li(5), one Li(8), one Co(3), and one Co(4) atom to form OLi4Co2 octahedra that share corners with two equivalent O(2)Li3Co3 octahedra, corners with two equivalent O(6)Li3Mn2Co octahedra, corners with two equivalent O(4)Li4Co2 octahedra,  an edgeedge with one O(2)Li3Co3 octahedra,  an edgeedge with one O(6)Li3Mn2Co octahedra, edges with two equivalent O(4)Li4Co2 octahedra, edges with four equivalent O(3)Li4Co2 octahedra, and edges with four equivalent O(5)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the fifth O site, O(5) is bonded to one Li(4), one Li(5), one Li(6), one Li(8), one Mn(2), and one Co(4) atom to form OLi4MnCo octahedra that share corners with two equivalent O(7)Li3Mn2Co octahedra, corners with two equivalent O(3)Li4Co2 octahedra, corners with two equivalent O(5)Li4MnCo octahedra,  an edgeedge with one O(7)Li3Mn2Co octahedra,  an edgeedge with one O(3)Li4Co2 octahedra, edges with two equivalent O(5)Li4MnCo octahedra, edges with four equivalent O(6)Li3Mn2Co octahedra, and edges with four equivalent O(4)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the sixth O site, O(6) is bonded to one Li(5), one Li(6), one Li(7), one Mn(1), one Mn(2), and one Co(4) atom to form OLi3Mn2Co octahedra that share corners with two equivalent O(6)Li3Mn2Co octahedra, corners with two equivalent O(1)Li3MnCo2 octahedra, corners with two equivalent O(4)Li4Co2 octahedra,  an edgeedge with one O(1)Li3MnCo2 octahedra,  an edgeedge with one O(4)Li4Co2 octahedra, edges with two equivalent O(6)Li3Mn2Co octahedra, edges with four equivalent O(7)Li3Mn2Co octahedra, and edges with four equivalent O(5)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the seventh O site, O(7) is bonded to one Li(1), one Li(6), one Li(7), one Mn(1), one Mn(2), and one Co(1) atom to form OLi3Mn2Co octahedra that share corners with two equivalent O(2)Li3Co3 octahedra, corners with two equivalent O(7)Li3Mn2Co octahedra, corners with two equivalent O(5)Li4MnCo octahedra,  an edgeedge with one O(2)Li3Co3 octahedra,  an edgeedge with one O(5)Li4MnCo octahedra, edges with two equivalent O(7)Li3Mn2Co octahedra, edges with four equivalent O(6)Li3Mn2Co octahedra, and edges with four equivalent O(1)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4MnCo2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.309
_cell_length_b   10.309
_cell_length_c   5.154
_cell_angle_alpha   84.977
_cell_angle_beta   84.977
_cell_angle_gamma   151.335
_symmetry_Int_Tables_number   1
_cell_volume   245.764
_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  0.926  0.074  0.500  1.0
  Li  Li1  1  0.356  0.644  0.500  1.0
  Li  Li2  1  0.783  0.217  0.500  1.0
  Li  Li3  1  0.213  0.787  0.500  1.0
  Li  Li4  1  0.648  0.352  0.500  1.0
  Li  Li5  1  0.074  0.926  0.500  1.0
  Li  Li6  1  0.499  0.501  0.500  1.0
  Li  Li7  1  0.715  0.285  0.000  1.0
  Mn  Mn8  1  0.999  0.001  0.000  1.0
  Mn  Mn9  1  0.574  0.426  0.000  1.0
  Co  Co10  1  0.428  0.572  0.000  1.0
  Co  Co11  1  0.855  0.145  0.000  1.0
  Co  Co12  1  0.280  0.720  0.000  1.0
  Co  Co13  1  0.145  0.855  0.000  1.0
  O  O14  1  0.702  0.847  0.228  1.0
  O  O15  1  0.109  0.392  0.211  1.0
  O  O16  1  0.558  0.972  0.228  1.0
  O  O17  1  0.985  0.560  0.241  1.0
  O  O18  1  0.385  0.107  0.221  1.0
  O  O19  1  0.823  0.679  0.216  1.0
  O  O20  1  0.281  0.281  0.233  1.0
  O  O21  1  0.153  0.298  0.772  1.0
  O  O22  1  0.608  0.891  0.789  1.0
  O  O23  1  0.028  0.442  0.772  1.0
  O  O24  1  0.440  0.015  0.759  1.0
  O  O25  1  0.893  0.615  0.779  1.0
  O  O26  1  0.321  0.177  0.784  1.0
  O  O27  1  0.719  0.719  0.767  1.0
[/CIF]
.