The crystal structure described by Li4Co5NiO12 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(5), one O(6), one O(7), and one O(8) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(5), one O(6), one O(7), and one O(8) atom. There are five inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2) and four equivalent O(8) atoms to form edge-sharing CoO6 octahedra. In the second Co site, Co(2) is bonded to one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form CoO6 octahedra that share edges with three equivalent Co(2)O6 octahedra and edges with three equivalent Ni(1)O6 octahedra. In the third Co site, Co(3) is bonded to two equivalent O(1) and four equivalent O(7) atoms to form edge-sharing CoO6 octahedra. In the fourth Co site, Co(4) is bonded to two equivalent O(2), two equivalent O(7), and two equivalent O(8) atoms to form edge-sharing CoO6 octahedra. In the fifth Co site, Co(5) is bonded to two equivalent O(1), two equivalent O(7), and two equivalent O(8) atoms to form edge-sharing CoO6 octahedra. Ni(1) is bonded to one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form NiO6 octahedra that share edges with six equivalent Co(2)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Co(3) and two equivalent Co(5) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Co(1) and two equivalent Co(4) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to two equivalent Co(2) and one Ni(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Co(2) and one Ni(1) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), two equivalent Co(2), and one Ni(1) atom to form OLi2Co2Ni trigonal bipyramids that share  a cornercorner with one O(5)Li2Co2Ni trigonal bipyramid, corners with two equivalent O(6)Li2Co2Ni trigonal bipyramids, corners with two equivalent O(8)Li2Co3 trigonal bipyramids,  an edgeedge with one O(5)Li2Co2Ni trigonal bipyramid,  an edgeedge with one O(7)Li2Co3 trigonal bipyramid, and edges with three equivalent O(6)Li2Co2Ni trigonal bipyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), two equivalent Co(2), and one Ni(1) atom to form OLi2Co2Ni trigonal bipyramids that share  a cornercorner with one O(6)Li2Co2Ni trigonal bipyramid, corners with two equivalent O(5)Li2Co2Ni trigonal bipyramids, corners with two equivalent O(7)Li2Co3 trigonal bipyramids,  an edgeedge with one O(6)Li2Co2Ni trigonal bipyramid,  an edgeedge with one O(8)Li2Co3 trigonal bipyramid, and edges with three equivalent O(5)Li2Co2Ni trigonal bipyramids. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Co(3), one Co(4), and one Co(5) atom to form OLi2Co3 trigonal bipyramids that share corners with two equivalent O(6)Li2Co2Ni trigonal bipyramids, corners with three equivalent O(7)Li2Co3 trigonal bipyramids,  an edgeedge with one O(5)Li2Co2Ni trigonal bipyramid,  an edgeedge with one O(7)Li2Co3 trigonal bipyramid, and edges with three equivalent O(8)Li2Co3 trigonal bipyramids. In the eighth O site, O(8) is bonded to one Li(1), one Li(2), one Co(1), one Co(4), and one Co(5) atom to form OLi2Co3 trigonal bipyramids that share corners with two equivalent O(5)Li2Co2Ni trigonal bipyramids, corners with three equivalent O(8)Li2Co3 trigonal bipyramids,  an edgeedge with one O(6)Li2Co2Ni trigonal bipyramid,  an edgeedge with one O(8)Li2Co3 trigonal bipyramid, and edges with three equivalent O(7)Li2Co3 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4Co5NiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.897
_cell_length_b   4.897
_cell_length_c   9.986
_cell_angle_alpha   89.978
_cell_angle_beta   89.976
_cell_angle_gamma   119.486
_symmetry_Int_Tables_number   1
_cell_volume   208.427
_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
  Co  Co0  1  0.500  0.500  0.500  1.0
  Co  Co1  1  0.664  0.336  0.000  1.0
  Co  Co2  1  0.336  0.664  1.000  1.0
  Co  Co3  1  0.165  0.835  0.500  1.0
  Co  Co4  1  0.835  0.165  0.500  1.0
  Li  Li5  1  0.164  0.660  0.752  1.0
  Li  Li6  1  0.340  0.836  0.248  1.0
  Li  Li7  1  0.660  0.164  0.752  1.0
  Li  Li8  1  0.836  0.340  0.248  1.0
  Ni  Ni9  1  0.000  0.000  1.000  1.0
  O  O10  1  0.171  0.171  0.596  1.0
  O  O11  1  0.829  0.829  0.404  1.0
  O  O12  1  0.330  0.330  0.098  1.0
  O  O13  1  0.670  0.670  0.902  1.0
  O  O14  1  0.003  0.668  0.101  1.0
  O  O15  1  0.332  0.997  0.899  1.0
  O  O16  1  0.668  0.003  0.101  1.0
  O  O17  1  0.997  0.332  0.899  1.0
  O  O18  1  0.157  0.505  0.396  1.0
  O  O19  1  0.506  0.157  0.396  1.0
  O  O20  1  0.494  0.843  0.604  1.0
  O  O21  1  0.843  0.495  0.604  1.0
[/CIF]
.
The crystal structure described by Li4Co5NiO12 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(5), one O(6), one O(7), and one O(8) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(5), one O(6), one O(7), and one O(8) atom. There are five inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2) and four equivalent O(8) atoms to form edge-sharing CoO6 octahedra. In the second Co site, Co(2) is bonded to one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form CoO6 octahedra that share edges with three equivalent Co(2)O6 octahedra and edges with three equivalent Ni(1)O6 octahedra. In the third Co site, Co(3) is bonded to two equivalent O(1) and four equivalent O(7) atoms to form edge-sharing CoO6 octahedra. In the fourth Co site, Co(4) is bonded to two equivalent O(2), two equivalent O(7), and two equivalent O(8) atoms to form edge-sharing CoO6 octahedra. In the fifth Co site, Co(5) is bonded to two equivalent O(1), two equivalent O(7), and two equivalent O(8) atoms to form edge-sharing CoO6 octahedra. Ni(1) is bonded to one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form NiO6 octahedra that share edges with six equivalent Co(2)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Co(3) and two equivalent Co(5) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Co(1) and two equivalent Co(4) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to two equivalent Co(2) and one Ni(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Co(2) and one Ni(1) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), two equivalent Co(2), and one Ni(1) atom to form OLi2Co2Ni trigonal bipyramids that share  a cornercorner with one O(5)Li2Co2Ni trigonal bipyramid, corners with two equivalent O(6)Li2Co2Ni trigonal bipyramids, corners with two equivalent O(8)Li2Co3 trigonal bipyramids,  an edgeedge with one O(5)Li2Co2Ni trigonal bipyramid,  an edgeedge with one O(7)Li2Co3 trigonal bipyramid, and edges with three equivalent O(6)Li2Co2Ni trigonal bipyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), two equivalent Co(2), and one Ni(1) atom to form OLi2Co2Ni trigonal bipyramids that share  a cornercorner with one O(6)Li2Co2Ni trigonal bipyramid, corners with two equivalent O(5)Li2Co2Ni trigonal bipyramids, corners with two equivalent O(7)Li2Co3 trigonal bipyramids,  an edgeedge with one O(6)Li2Co2Ni trigonal bipyramid,  an edgeedge with one O(8)Li2Co3 trigonal bipyramid, and edges with three equivalent O(5)Li2Co2Ni trigonal bipyramids. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Co(3), one Co(4), and one Co(5) atom to form OLi2Co3 trigonal bipyramids that share corners with two equivalent O(6)Li2Co2Ni trigonal bipyramids, corners with three equivalent O(7)Li2Co3 trigonal bipyramids,  an edgeedge with one O(5)Li2Co2Ni trigonal bipyramid,  an edgeedge with one O(7)Li2Co3 trigonal bipyramid, and edges with three equivalent O(8)Li2Co3 trigonal bipyramids. In the eighth O site, O(8) is bonded to one Li(1), one Li(2), one Co(1), one Co(4), and one Co(5) atom to form OLi2Co3 trigonal bipyramids that share corners with two equivalent O(5)Li2Co2Ni trigonal bipyramids, corners with three equivalent O(8)Li2Co3 trigonal bipyramids,  an edgeedge with one O(6)Li2Co2Ni trigonal bipyramid,  an edgeedge with one O(8)Li2Co3 trigonal bipyramid, and edges with three equivalent O(7)Li2Co3 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4Co5NiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.897
_cell_length_b   4.897
_cell_length_c   9.986
_cell_angle_alpha   89.978
_cell_angle_beta   89.976
_cell_angle_gamma   119.486
_symmetry_Int_Tables_number   1
_cell_volume   208.427
_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
  Co  Co0  1  0.500  0.500  0.500  1.0
  Co  Co1  1  0.664  0.336  0.000  1.0
  Co  Co2  1  0.336  0.664  1.000  1.0
  Co  Co3  1  0.165  0.835  0.500  1.0
  Co  Co4  1  0.835  0.165  0.500  1.0
  Li  Li5  1  0.164  0.660  0.752  1.0
  Li  Li6  1  0.340  0.836  0.248  1.0
  Li  Li7  1  0.660  0.164  0.752  1.0
  Li  Li8  1  0.836  0.340  0.248  1.0
  Ni  Ni9  1  0.000  0.000  1.000  1.0
  O  O10  1  0.171  0.171  0.596  1.0
  O  O11  1  0.829  0.829  0.404  1.0
  O  O12  1  0.330  0.330  0.098  1.0
  O  O13  1  0.670  0.670  0.902  1.0
  O  O14  1  0.003  0.668  0.101  1.0
  O  O15  1  0.332  0.997  0.899  1.0
  O  O16  1  0.668  0.003  0.101  1.0
  O  O17  1  0.997  0.332  0.899  1.0
  O  O18  1  0.157  0.505  0.396  1.0
  O  O19  1  0.506  0.157  0.396  1.0
  O  O20  1  0.494  0.843  0.604  1.0
  O  O21  1  0.843  0.495  0.604  1.0
[/CIF]
.