The material described by Li4CrCo5O12 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. Cr(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form CrO6 octahedra that share edges with six equivalent Co(2)O6 octahedra. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing CoO6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form CoO6 octahedra that share edges with three equivalent Cr(1)O6 octahedra and edges with three equivalent Co(2)O6 octahedra. In the third Co site, Co(3) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing CoO6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Cr(1), and two equivalent Co(2) atoms to form OLi2CrCo2 trigonal bipyramids that share corners with two equivalent O(2)Li2Co3 trigonal bipyramids, corners with three equivalent O(1)Li2CrCo2 trigonal bipyramids,  an edgeedge with one O(2)Li2Co3 trigonal bipyramid, and edges with four equivalent O(1)Li2CrCo2 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Co(3), and two equivalent Co(1) atoms to form OLi2Co3 trigonal bipyramids that share corners with two equivalent O(1)Li2CrCo2 trigonal bipyramids, corners with three equivalent O(2)Li2Co3 trigonal bipyramids,  an edgeedge with one O(1)Li2CrCo2 trigonal bipyramid, and edges with four equivalent O(2)Li2Co3 trigonal bipyramids. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Co(3) and two equivalent Co(1) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Cr(1) and two equivalent Co(2) atoms. is represented by the CIF file [CIF]
data_Li4CrCo5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.929
_cell_length_b   4.929
_cell_length_c   9.918
_cell_angle_alpha   89.778
_cell_angle_beta   89.778
_cell_angle_gamma   119.821
_symmetry_Int_Tables_number   1
_cell_volume   209.029
_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  0.345  0.835  0.748  1.0
  Li  Li1  1  0.165  0.655  0.252  1.0
  Li  Li2  1  0.835  0.345  0.748  1.0
  Li  Li3  1  0.655  0.165  0.252  1.0
  Cr  Cr4  1  0.000  0.000  0.000  1.0
  Co  Co5  1  0.164  0.836  0.500  1.0
  Co  Co6  1  0.666  0.334  0.000  1.0
  Co  Co7  1  0.334  0.666  0.000  1.0
  Co  Co8  1  0.836  0.164  0.500  1.0
  Co  Co9  1  0.500  0.500  0.500  1.0
  O  O10  1  0.338  0.994  0.106  1.0
  O  O11  1  0.006  0.662  0.894  1.0
  O  O12  1  0.497  0.834  0.400  1.0
  O  O13  1  0.834  0.497  0.400  1.0
  O  O14  1  0.166  0.503  0.600  1.0
  O  O15  1  0.826  0.826  0.598  1.0
  O  O16  1  0.503  0.166  0.600  1.0
  O  O17  1  0.994  0.338  0.106  1.0
  O  O18  1  0.666  0.666  0.099  1.0
  O  O19  1  0.662  0.006  0.894  1.0
  O  O20  1  0.334  0.334  0.901  1.0
  O  O21  1  0.174  0.174  0.402  1.0
[/CIF]
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The material described by Li4CrCo5O12 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. Cr(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form CrO6 octahedra that share edges with six equivalent Co(2)O6 octahedra. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing CoO6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form CoO6 octahedra that share edges with three equivalent Cr(1)O6 octahedra and edges with three equivalent Co(2)O6 octahedra. In the third Co site, Co(3) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing CoO6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Cr(1), and two equivalent Co(2) atoms to form OLi2CrCo2 trigonal bipyramids that share corners with two equivalent O(2)Li2Co3 trigonal bipyramids, corners with three equivalent O(1)Li2CrCo2 trigonal bipyramids,  an edgeedge with one O(2)Li2Co3 trigonal bipyramid, and edges with four equivalent O(1)Li2CrCo2 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Co(3), and two equivalent Co(1) atoms to form OLi2Co3 trigonal bipyramids that share corners with two equivalent O(1)Li2CrCo2 trigonal bipyramids, corners with three equivalent O(2)Li2Co3 trigonal bipyramids,  an edgeedge with one O(1)Li2CrCo2 trigonal bipyramid, and edges with four equivalent O(2)Li2Co3 trigonal bipyramids. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Co(3) and two equivalent Co(1) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Cr(1) and two equivalent Co(2) atoms. is represented by the CIF file [CIF]
data_Li4CrCo5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.929
_cell_length_b   4.929
_cell_length_c   9.918
_cell_angle_alpha   89.778
_cell_angle_beta   89.778
_cell_angle_gamma   119.821
_symmetry_Int_Tables_number   1
_cell_volume   209.029
_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  0.345  0.835  0.748  1.0
  Li  Li1  1  0.165  0.655  0.252  1.0
  Li  Li2  1  0.835  0.345  0.748  1.0
  Li  Li3  1  0.655  0.165  0.252  1.0
  Cr  Cr4  1  0.000  0.000  0.000  1.0
  Co  Co5  1  0.164  0.836  0.500  1.0
  Co  Co6  1  0.666  0.334  0.000  1.0
  Co  Co7  1  0.334  0.666  0.000  1.0
  Co  Co8  1  0.836  0.164  0.500  1.0
  Co  Co9  1  0.500  0.500  0.500  1.0
  O  O10  1  0.338  0.994  0.106  1.0
  O  O11  1  0.006  0.662  0.894  1.0
  O  O12  1  0.497  0.834  0.400  1.0
  O  O13  1  0.834  0.497  0.400  1.0
  O  O14  1  0.166  0.503  0.600  1.0
  O  O15  1  0.826  0.826  0.598  1.0
  O  O16  1  0.503  0.166  0.600  1.0
  O  O17  1  0.994  0.338  0.106  1.0
  O  O18  1  0.666  0.666  0.099  1.0
  O  O19  1  0.662  0.006  0.894  1.0
  O  O20  1  0.334  0.334  0.901  1.0
  O  O21  1  0.174  0.174  0.402  1.0
[/CIF]
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