The material described by Li3Cr2CoO6 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Co(1)O6 octahedra, corners with five equivalent Cr(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the second Li site, Li(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Cr(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form CrO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with five equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Co(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1), two equivalent Cr(1), and one Co(1) atom to form OLi3Cr2Co octahedra that share  a cornercorner with one O(1)Li3Cr2Co octahedra,  a cornercorner with one O(2)Li3CrCo2 octahedra, corners with four equivalent O(3)Li3Cr3 octahedra, edges with four equivalent O(1)Li3Cr2Co octahedra, edges with four equivalent O(3)Li3Cr3 octahedra, and edges with four equivalent O(2)Li3CrCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Cr(1), and two equivalent Co(1) atoms to form OLi3CrCo2 octahedra that share  a cornercorner with one O(1)Li3Cr2Co octahedra,  a cornercorner with one O(3)Li3Cr3 octahedra, corners with four equivalent O(2)Li3CrCo2 octahedra, edges with four equivalent O(1)Li3Cr2Co octahedra, edges with four equivalent O(3)Li3Cr3 octahedra, and edges with four equivalent O(2)Li3CrCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), and three equivalent Cr(1) atoms to form OLi3Cr3 octahedra that share  a cornercorner with one O(3)Li3Cr3 octahedra,  a cornercorner with one O(2)Li3CrCo2 octahedra, corners with four equivalent O(1)Li3Cr2Co octahedra, edges with four equivalent O(1)Li3Cr2Co octahedra, edges with four equivalent O(3)Li3Cr3 octahedra, and edges with four equivalent O(2)Li3CrCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the CIF card [CIF]
data_Li3Cr2CoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.605
_cell_length_b   6.605
_cell_length_c   5.930
_cell_angle_alpha   77.068
_cell_angle_beta   77.068
_cell_angle_gamma   25.924
_symmetry_Int_Tables_number   1
_cell_volume   110.088
_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  0.163  0.163  0.170  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Li  Li2  1  0.837  0.837  0.830  1.0
  Cr  Cr3  1  0.166  0.166  0.668  1.0
  Cr  Cr4  1  0.834  0.834  0.332  1.0
  Co  Co5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.661  0.661  0.904  1.0
  O  O7  1  0.995  0.995  0.237  1.0
  O  O8  1  0.328  0.328  0.569  1.0
  O  O9  1  0.005  0.005  0.763  1.0
  O  O10  1  0.339  0.339  0.096  1.0
  O  O11  1  0.672  0.672  0.431  1.0
[/CIF]
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The material described by Li3Cr2CoO6 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Co(1)O6 octahedra, corners with five equivalent Cr(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the second Li site, Li(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Cr(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form CrO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with five equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Co(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1), two equivalent Cr(1), and one Co(1) atom to form OLi3Cr2Co octahedra that share  a cornercorner with one O(1)Li3Cr2Co octahedra,  a cornercorner with one O(2)Li3CrCo2 octahedra, corners with four equivalent O(3)Li3Cr3 octahedra, edges with four equivalent O(1)Li3Cr2Co octahedra, edges with four equivalent O(3)Li3Cr3 octahedra, and edges with four equivalent O(2)Li3CrCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Cr(1), and two equivalent Co(1) atoms to form OLi3CrCo2 octahedra that share  a cornercorner with one O(1)Li3Cr2Co octahedra,  a cornercorner with one O(3)Li3Cr3 octahedra, corners with four equivalent O(2)Li3CrCo2 octahedra, edges with four equivalent O(1)Li3Cr2Co octahedra, edges with four equivalent O(3)Li3Cr3 octahedra, and edges with four equivalent O(2)Li3CrCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), and three equivalent Cr(1) atoms to form OLi3Cr3 octahedra that share  a cornercorner with one O(3)Li3Cr3 octahedra,  a cornercorner with one O(2)Li3CrCo2 octahedra, corners with four equivalent O(1)Li3Cr2Co octahedra, edges with four equivalent O(1)Li3Cr2Co octahedra, edges with four equivalent O(3)Li3Cr3 octahedra, and edges with four equivalent O(2)Li3CrCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the CIF card [CIF]
data_Li3Cr2CoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.605
_cell_length_b   6.605
_cell_length_c   5.930
_cell_angle_alpha   77.068
_cell_angle_beta   77.068
_cell_angle_gamma   25.924
_symmetry_Int_Tables_number   1
_cell_volume   110.088
_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  0.163  0.163  0.170  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Li  Li2  1  0.837  0.837  0.830  1.0
  Cr  Cr3  1  0.166  0.166  0.668  1.0
  Cr  Cr4  1  0.834  0.834  0.332  1.0
  Co  Co5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.661  0.661  0.904  1.0
  O  O7  1  0.995  0.995  0.237  1.0
  O  O8  1  0.328  0.328  0.569  1.0
  O  O9  1  0.005  0.005  0.763  1.0
  O  O10  1  0.339  0.339  0.096  1.0
  O  O11  1  0.672  0.672  0.431  1.0
[/CIF]
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