The material structure described by Li4CrCo3O8 is alpha Po-derived structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. Cr(1) is bonded to six equivalent O(1) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. There are two inequivalent O sites. In the first O site, O(1) 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 corners with six equivalent O(1)Li3CrCo2 octahedra, edges with four equivalent O(2)Li3Co3 octahedra, and edges with eight equivalent O(1)Li3CrCo2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to three equivalent Li(2) and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with six equivalent O(2)Li3Co3 octahedra and edges with twelve equivalent O(1)Li3CrCo2 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4CrCo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.894
_cell_length_b   5.894
_cell_length_c   5.894
_cell_angle_alpha   59.858
_cell_angle_beta   59.858
_cell_angle_gamma   59.858
_symmetry_Int_Tables_number   1
_cell_volume   144.345
_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  0.500  0.500  0.500  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.000  0.500  0.000  1.0
  Cr  Cr4  1  0.000  0.000  0.000  1.0
  Co  Co5  1  0.500  0.500  0.000  1.0
  Co  Co6  1  0.500  0.000  0.500  1.0
  Co  Co7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.759  0.257  0.759  1.0
  O  O9  1  0.744  0.744  0.744  1.0
  O  O10  1  0.759  0.759  0.257  1.0
  O  O11  1  0.257  0.759  0.759  1.0
  O  O12  1  0.743  0.241  0.241  1.0
  O  O13  1  0.241  0.241  0.743  1.0
  O  O14  1  0.256  0.256  0.256  1.0
  O  O15  1  0.241  0.743  0.241  1.0
[/CIF]
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The material structure described by Li4CrCo3O8 is alpha Po-derived structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. Cr(1) is bonded to six equivalent O(1) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. There are two inequivalent O sites. In the first O site, O(1) 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 corners with six equivalent O(1)Li3CrCo2 octahedra, edges with four equivalent O(2)Li3Co3 octahedra, and edges with eight equivalent O(1)Li3CrCo2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to three equivalent Li(2) and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with six equivalent O(2)Li3Co3 octahedra and edges with twelve equivalent O(1)Li3CrCo2 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4CrCo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.894
_cell_length_b   5.894
_cell_length_c   5.894
_cell_angle_alpha   59.858
_cell_angle_beta   59.858
_cell_angle_gamma   59.858
_symmetry_Int_Tables_number   1
_cell_volume   144.345
_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  0.500  0.500  0.500  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.000  0.500  0.000  1.0
  Cr  Cr4  1  0.000  0.000  0.000  1.0
  Co  Co5  1  0.500  0.500  0.000  1.0
  Co  Co6  1  0.500  0.000  0.500  1.0
  Co  Co7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.759  0.257  0.759  1.0
  O  O9  1  0.744  0.744  0.744  1.0
  O  O10  1  0.759  0.759  0.257  1.0
  O  O11  1  0.257  0.759  0.759  1.0
  O  O12  1  0.743  0.241  0.241  1.0
  O  O13  1  0.241  0.241  0.743  1.0
  O  O14  1  0.256  0.256  0.256  1.0
  O  O15  1  0.241  0.743  0.241  1.0
[/CIF]
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