The compound described by Li4MnCo2O7 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(4), one O(7), and two equivalent O(3) atoms to form LiO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Co(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Co(2)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 three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-14°. In the second Li site, Li(2) is bonded to one O(1), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form LiO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one 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, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the third Li site, Li(3) is bonded to one O(1), one O(3), one O(6), one O(7), and two equivalent O(5) atoms to form LiO6 octahedra that share  a cornercorner with one Li(5)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with three equivalent Co(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with three equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. In the fourth Li site, Li(4) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with four 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 Li(3)O6 octahedra, edges with two equivalent Li(5)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 1-7°. In the fifth Li site, Li(5) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(7) 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(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, 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 7-11°. Mn(1) is bonded to one O(2), one O(3), one O(4), one O(7), and two equivalent O(1) atoms to form MnO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one 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 three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(3), one O(5), one O(6), one O(7), and two equivalent O(2) atoms to form CoO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with three equivalent Li(3)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Co(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, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-14°. In the second Co site, Co(2) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form CoO6 octahedra that share  a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), two equivalent Mn(1), and one Co(2) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(2)Li3MnCo2 octahedra,  a cornercorner with one O(4)Li4MnCo octahedra, corners with two equivalent O(6)Li3Co3 octahedra, corners with two equivalent O(7)Li4MnCo octahedra,  an edgeedge with one O(6)Li3Co3 octahedra,  an edgeedge with one O(1)Li3Mn2Co octahedra,  an edgeedge with one O(7)Li4MnCo octahedra, edges with two equivalent O(2)Li3MnCo2 octahedra, edges with two equivalent O(5)Li4Co2 octahedra, edges with two equivalent O(4)Li4MnCo octahedra, and edges with three equivalent O(3)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the second O site, O(2) 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  a cornercorner with one O(1)Li3Mn2Co octahedra,  a cornercorner with one O(3)Li3MnCo2 octahedra, corners with two equivalent O(6)Li3Co3 octahedra, corners with two equivalent O(5)Li4Co2 octahedra,  an edgeedge with one O(6)Li3Co3 octahedra,  an edgeedge with one O(5)Li4Co2 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(2)Li3MnCo2 octahedra, edges with two equivalent O(3)Li3MnCo2 octahedra, edges with two equivalent O(4)Li4MnCo octahedra, and edges with two equivalent O(7)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(1), one Mn(1), one Co(1), and one Co(2) atom to form OLi3MnCo2 octahedra that share  a cornercorner with one O(2)Li3MnCo2 octahedra,  a cornercorner with one O(7)Li4MnCo octahedra, corners with two equivalent O(5)Li4Co2 octahedra, corners with two equivalent O(4)Li4MnCo octahedra,  an edgeedge with one O(3)Li3MnCo2 octahedra,  an edgeedge with one O(5)Li4Co2 octahedra,  an edgeedge with one O(4)Li4MnCo octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(2)Li3MnCo2 octahedra, edges with two equivalent O(7)Li4MnCo octahedra, and edges with three equivalent O(1)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 2-11°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(4), one Li(5), one Mn(1), and one Co(2) atom to form OLi4MnCo octahedra that share  a cornercorner with one O(6)Li3Co3 octahedra,  a cornercorner with one O(1)Li3Mn2Co octahedra, corners with two equivalent O(3)Li3MnCo2 octahedra, corners with two equivalent O(4)Li4MnCo octahedra,  an edgeedge with one O(3)Li3MnCo2 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(2)Li3MnCo2 octahedra, edges with two equivalent O(5)Li4Co2 octahedra, and edges with three equivalent O(7)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fifth O site, O(5) is bonded to one Li(2), one Li(5), two equivalent Li(3), one Co(1), and one Co(2) atom to form OLi4Co2 octahedra that share  a cornercorner with one O(5)Li4Co2 octahedra,  a cornercorner with one O(7)Li4MnCo octahedra, corners with two equivalent O(2)Li3MnCo2 octahedra, corners with two equivalent O(3)Li3MnCo2 octahedra,  an edgeedge with one O(2)Li3MnCo2 octahedra,  an edgeedge with one O(3)Li3MnCo2 octahedra,  an edgeedge with one O(5)Li4Co2 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(4)Li4MnCo octahedra, edges with two equivalent O(7)Li4MnCo octahedra, and edges with three equivalent O(6)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Li(4), one Co(1), and two equivalent Co(2) atoms to form OLi3Co3 octahedra that share  a cornercorner with one O(6)Li3Co3 octahedra,  a cornercorner with one O(4)Li4MnCo octahedra, corners with two equivalent O(1)Li3Mn2Co octahedra, corners with two equivalent O(2)Li3MnCo2 octahedra,  an edgeedge with one O(6)Li3Co3 octahedra,  an edgeedge with one O(1)Li3Mn2Co octahedra,  an edgeedge with one O(2)Li3MnCo2 octahedra, edges with two equivalent O(3)Li3MnCo2 octahedra, edges with two equivalent O(4)Li4MnCo octahedra, edges with two equivalent O(7)Li4MnCo octahedra, and edges with three equivalent O(5)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Li(4), one Li(5), one Mn(1), and one Co(1) atom to form OLi4MnCo octahedra that share  a cornercorner with one O(3)Li3MnCo2 octahedra,  a cornercorner with one O(5)Li4Co2 octahedra, corners with two equivalent O(1)Li3Mn2Co octahedra, corners with two equivalent O(7)Li4MnCo octahedra,  an edgeedge with one O(1)Li3Mn2Co octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(2)Li3MnCo2 octahedra, edges with two equivalent O(3)Li3MnCo2 octahedra, edges with two equivalent O(5)Li4Co2 octahedra, and edges with three equivalent O(4)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-11°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4MnCo2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.897
_cell_length_b   6.518
_cell_length_c   7.681
_cell_angle_alpha   65.314
_cell_angle_beta   68.200
_cell_angle_gamma   75.946
_symmetry_Int_Tables_number   1
_cell_volume   247.706
_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  0.642  0.286  0.074  1.0
  Li  Li1  1  0.928  0.861  0.218  1.0
  Li  Li2  1  0.207  0.416  0.369  1.0
  Li  Li3  1  0.500  0.000  0.500  1.0
  Li  Li4  1  0.793  0.584  0.631  1.0
  Li  Li5  1  0.072  0.139  0.782  1.0
  Li  Li6  1  0.358  0.714  0.926  1.0
  Li  Li7  1  0.000  0.000  0.500  1.0
  Mn  Mn8  1  0.860  0.715  0.925  1.0
  Mn  Mn9  1  0.140  0.285  0.075  1.0
  Co  Co10  1  0.416  0.857  0.227  1.0
  Co  Co11  1  0.714  0.430  0.359  1.0
  Co  Co12  1  0.286  0.570  0.641  1.0
  Co  Co13  1  0.584  0.143  0.773  1.0
  O  O14  1  0.961  0.434  0.873  1.0
  O  O15  1  0.252  0.019  0.003  1.0
  O  O16  1  0.571  0.582  0.140  1.0
  O  O17  1  0.840  0.169  0.277  1.0
  O  O18  1  0.140  0.710  0.425  1.0
  O  O19  1  0.386  0.297  0.577  1.0
  O  O20  1  0.679  0.847  0.734  1.0
  O  O21  1  0.321  0.153  0.266  1.0
  O  O22  1  0.614  0.703  0.423  1.0
  O  O23  1  0.860  0.290  0.575  1.0
  O  O24  1  0.160  0.831  0.723  1.0
  O  O25  1  0.429  0.418  0.860  1.0
  O  O26  1  0.748  0.981  0.997  1.0
  O  O27  1  0.039  0.566  0.127  1.0
[/CIF]
.
The compound described by Li4MnCo2O7 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(4), one O(7), and two equivalent O(3) atoms to form LiO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Co(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Co(2)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 three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-14°. In the second Li site, Li(2) is bonded to one O(1), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form LiO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one 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, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the third Li site, Li(3) is bonded to one O(1), one O(3), one O(6), one O(7), and two equivalent O(5) atoms to form LiO6 octahedra that share  a cornercorner with one Li(5)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with three equivalent Co(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with three equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. In the fourth Li site, Li(4) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with four 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 Li(3)O6 octahedra, edges with two equivalent Li(5)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 1-7°. In the fifth Li site, Li(5) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(7) 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(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, 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 7-11°. Mn(1) is bonded to one O(2), one O(3), one O(4), one O(7), and two equivalent O(1) atoms to form MnO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one 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 three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(3), one O(5), one O(6), one O(7), and two equivalent O(2) atoms to form CoO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with three equivalent Li(3)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Co(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, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-14°. In the second Co site, Co(2) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form CoO6 octahedra that share  a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), two equivalent Mn(1), and one Co(2) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(2)Li3MnCo2 octahedra,  a cornercorner with one O(4)Li4MnCo octahedra, corners with two equivalent O(6)Li3Co3 octahedra, corners with two equivalent O(7)Li4MnCo octahedra,  an edgeedge with one O(6)Li3Co3 octahedra,  an edgeedge with one O(1)Li3Mn2Co octahedra,  an edgeedge with one O(7)Li4MnCo octahedra, edges with two equivalent O(2)Li3MnCo2 octahedra, edges with two equivalent O(5)Li4Co2 octahedra, edges with two equivalent O(4)Li4MnCo octahedra, and edges with three equivalent O(3)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the second O site, O(2) 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  a cornercorner with one O(1)Li3Mn2Co octahedra,  a cornercorner with one O(3)Li3MnCo2 octahedra, corners with two equivalent O(6)Li3Co3 octahedra, corners with two equivalent O(5)Li4Co2 octahedra,  an edgeedge with one O(6)Li3Co3 octahedra,  an edgeedge with one O(5)Li4Co2 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(2)Li3MnCo2 octahedra, edges with two equivalent O(3)Li3MnCo2 octahedra, edges with two equivalent O(4)Li4MnCo octahedra, and edges with two equivalent O(7)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(1), one Mn(1), one Co(1), and one Co(2) atom to form OLi3MnCo2 octahedra that share  a cornercorner with one O(2)Li3MnCo2 octahedra,  a cornercorner with one O(7)Li4MnCo octahedra, corners with two equivalent O(5)Li4Co2 octahedra, corners with two equivalent O(4)Li4MnCo octahedra,  an edgeedge with one O(3)Li3MnCo2 octahedra,  an edgeedge with one O(5)Li4Co2 octahedra,  an edgeedge with one O(4)Li4MnCo octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(2)Li3MnCo2 octahedra, edges with two equivalent O(7)Li4MnCo octahedra, and edges with three equivalent O(1)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 2-11°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(4), one Li(5), one Mn(1), and one Co(2) atom to form OLi4MnCo octahedra that share  a cornercorner with one O(6)Li3Co3 octahedra,  a cornercorner with one O(1)Li3Mn2Co octahedra, corners with two equivalent O(3)Li3MnCo2 octahedra, corners with two equivalent O(4)Li4MnCo octahedra,  an edgeedge with one O(3)Li3MnCo2 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(2)Li3MnCo2 octahedra, edges with two equivalent O(5)Li4Co2 octahedra, and edges with three equivalent O(7)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fifth O site, O(5) is bonded to one Li(2), one Li(5), two equivalent Li(3), one Co(1), and one Co(2) atom to form OLi4Co2 octahedra that share  a cornercorner with one O(5)Li4Co2 octahedra,  a cornercorner with one O(7)Li4MnCo octahedra, corners with two equivalent O(2)Li3MnCo2 octahedra, corners with two equivalent O(3)Li3MnCo2 octahedra,  an edgeedge with one O(2)Li3MnCo2 octahedra,  an edgeedge with one O(3)Li3MnCo2 octahedra,  an edgeedge with one O(5)Li4Co2 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(4)Li4MnCo octahedra, edges with two equivalent O(7)Li4MnCo octahedra, and edges with three equivalent O(6)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Li(4), one Co(1), and two equivalent Co(2) atoms to form OLi3Co3 octahedra that share  a cornercorner with one O(6)Li3Co3 octahedra,  a cornercorner with one O(4)Li4MnCo octahedra, corners with two equivalent O(1)Li3Mn2Co octahedra, corners with two equivalent O(2)Li3MnCo2 octahedra,  an edgeedge with one O(6)Li3Co3 octahedra,  an edgeedge with one O(1)Li3Mn2Co octahedra,  an edgeedge with one O(2)Li3MnCo2 octahedra, edges with two equivalent O(3)Li3MnCo2 octahedra, edges with two equivalent O(4)Li4MnCo octahedra, edges with two equivalent O(7)Li4MnCo octahedra, and edges with three equivalent O(5)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Li(4), one Li(5), one Mn(1), and one Co(1) atom to form OLi4MnCo octahedra that share  a cornercorner with one O(3)Li3MnCo2 octahedra,  a cornercorner with one O(5)Li4Co2 octahedra, corners with two equivalent O(1)Li3Mn2Co octahedra, corners with two equivalent O(7)Li4MnCo octahedra,  an edgeedge with one O(1)Li3Mn2Co octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(2)Li3MnCo2 octahedra, edges with two equivalent O(3)Li3MnCo2 octahedra, edges with two equivalent O(5)Li4Co2 octahedra, and edges with three equivalent O(4)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-11°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4MnCo2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.897
_cell_length_b   6.518
_cell_length_c   7.681
_cell_angle_alpha   65.314
_cell_angle_beta   68.200
_cell_angle_gamma   75.946
_symmetry_Int_Tables_number   1
_cell_volume   247.706
_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  0.642  0.286  0.074  1.0
  Li  Li1  1  0.928  0.861  0.218  1.0
  Li  Li2  1  0.207  0.416  0.369  1.0
  Li  Li3  1  0.500  0.000  0.500  1.0
  Li  Li4  1  0.793  0.584  0.631  1.0
  Li  Li5  1  0.072  0.139  0.782  1.0
  Li  Li6  1  0.358  0.714  0.926  1.0
  Li  Li7  1  0.000  0.000  0.500  1.0
  Mn  Mn8  1  0.860  0.715  0.925  1.0
  Mn  Mn9  1  0.140  0.285  0.075  1.0
  Co  Co10  1  0.416  0.857  0.227  1.0
  Co  Co11  1  0.714  0.430  0.359  1.0
  Co  Co12  1  0.286  0.570  0.641  1.0
  Co  Co13  1  0.584  0.143  0.773  1.0
  O  O14  1  0.961  0.434  0.873  1.0
  O  O15  1  0.252  0.019  0.003  1.0
  O  O16  1  0.571  0.582  0.140  1.0
  O  O17  1  0.840  0.169  0.277  1.0
  O  O18  1  0.140  0.710  0.425  1.0
  O  O19  1  0.386  0.297  0.577  1.0
  O  O20  1  0.679  0.847  0.734  1.0
  O  O21  1  0.321  0.153  0.266  1.0
  O  O22  1  0.614  0.703  0.423  1.0
  O  O23  1  0.860  0.290  0.575  1.0
  O  O24  1  0.160  0.831  0.723  1.0
  O  O25  1  0.429  0.418  0.860  1.0
  O  O26  1  0.748  0.981  0.997  1.0
  O  O27  1  0.039  0.566  0.127  1.0
[/CIF]
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