The material structure described by Li2CrCoO4 is alpha Po-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form LiO6 octahedra that share corners with six equivalent Cr(2)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 Cr(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 5-6°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Cr(2)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 3-5°. In the third Li site, Li(3) is bonded to one O(2), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the fourth Li site, Li(4) is bonded to one O(1), one O(4), one O(5), one O(6), one O(7), and one O(8) atom 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 Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(8) atom to form CrO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Cr(2)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 3-5°. In the second Cr site, Cr(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form CrO6 octahedra that share corners with six 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 Cr(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 5-6°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form CoO6 octahedra that share corners with six equivalent Li(4)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 Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the second Co site, Co(2) is bonded to one O(2), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form CoO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(4), one Cr(1), one Cr(2), and one Co(1) atom to form OLi3Cr2Co octahedra that share corners with six equivalent O(4)Li3Cr2Co octahedra, edges with two equivalent O(2)Li3Cr2Co octahedra, edges with two equivalent O(3)Li3Cr2Co octahedra, edges with two equivalent O(5)Li3CrCo2 octahedra, edges with two equivalent O(6)Li3CrCo2 octahedra, edges with two equivalent O(7)Li3CrCo2 octahedra, and edges with two equivalent O(8)Li3CrCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Cr(1), one Cr(2), and one Co(2) atom to form OLi3Cr2Co octahedra that share corners with six equivalent O(3)Li3Cr2Co octahedra, edges with two equivalent O(1)Li3Cr2Co octahedra, edges with two equivalent O(4)Li3Cr2Co octahedra, edges with two equivalent O(5)Li3CrCo2 octahedra, edges with two equivalent O(6)Li3CrCo2 octahedra, edges with two equivalent O(7)Li3CrCo2 octahedra, and edges with two equivalent O(8)Li3CrCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Cr(1), one Cr(2), and one Co(2) atom to form OLi3Cr2Co octahedra that share corners with six equivalent O(2)Li3Cr2Co octahedra, edges with two equivalent O(1)Li3Cr2Co octahedra, edges with two equivalent O(4)Li3Cr2Co octahedra, edges with two equivalent O(5)Li3CrCo2 octahedra, edges with two equivalent O(6)Li3CrCo2 octahedra, edges with two equivalent O(7)Li3CrCo2 octahedra, and edges with two equivalent O(8)Li3CrCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(4), one Cr(1), one Cr(2), and one Co(1) atom to form OLi3Cr2Co octahedra that share corners with six equivalent O(1)Li3Cr2Co octahedra, edges with two equivalent O(2)Li3Cr2Co octahedra, edges with two equivalent O(3)Li3Cr2Co octahedra, edges with two equivalent O(5)Li3CrCo2 octahedra, edges with two equivalent O(6)Li3CrCo2 octahedra, edges with two equivalent O(7)Li3CrCo2 octahedra, and edges with two equivalent O(8)Li3CrCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Li(4), one Cr(1), one Co(1), and one Co(2) atom to form OLi3CrCo2 octahedra that share corners with six equivalent O(8)Li3CrCo2 octahedra, edges with two equivalent O(1)Li3Cr2Co octahedra, edges with two equivalent O(2)Li3Cr2Co octahedra, edges with two equivalent O(3)Li3Cr2Co octahedra, edges with two equivalent O(4)Li3Cr2Co octahedra, edges with two equivalent O(6)Li3CrCo2 octahedra, and edges with two equivalent O(7)Li3CrCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the sixth O site, O(6) is bonded to one Li(1), one Li(3), one Li(4), one Cr(2), one Co(1), and one Co(2) atom to form OLi3CrCo2 octahedra that share corners with six equivalent O(7)Li3CrCo2 octahedra, edges with two equivalent O(1)Li3Cr2Co octahedra, edges with two equivalent O(2)Li3Cr2Co octahedra, edges with two equivalent O(3)Li3Cr2Co octahedra, edges with two equivalent O(4)Li3Cr2Co octahedra, edges with two equivalent O(5)Li3CrCo2 octahedra, and edges with two equivalent O(8)Li3CrCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Li(4), one Cr(2), one Co(1), and one Co(2) atom to form OLi3CrCo2 octahedra that share corners with six equivalent O(6)Li3CrCo2 octahedra, edges with two equivalent O(1)Li3Cr2Co octahedra, edges with two equivalent O(2)Li3Cr2Co octahedra, edges with two equivalent O(3)Li3Cr2Co octahedra, edges with two equivalent O(4)Li3Cr2Co octahedra, edges with two equivalent O(5)Li3CrCo2 octahedra, and edges with two equivalent O(8)Li3CrCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Li(4), one Cr(1), one Co(1), and one Co(2) atom to form OLi3CrCo2 octahedra that share corners with six equivalent O(5)Li3CrCo2 octahedra, edges with two equivalent O(1)Li3Cr2Co octahedra, edges with two equivalent O(2)Li3Cr2Co octahedra, edges with two equivalent O(3)Li3Cr2Co octahedra, edges with two equivalent O(4)Li3Cr2Co octahedra, edges with two equivalent O(6)Li3CrCo2 octahedra, and edges with two equivalent O(7)Li3CrCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2CrCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.919
_cell_length_b   5.913
_cell_length_c   5.905
_cell_angle_alpha   119.889
_cell_angle_beta   89.717
_cell_angle_gamma   60.069
_symmetry_Int_Tables_number   1
_cell_volume   146.178
_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  0.495  0.006  0.505  1.0
  Li  Li1  1  0.996  0.507  0.007  1.0
  Li  Li2  1  0.997  0.505  0.503  1.0
  Li  Li3  1  0.998  0.006  0.504  1.0
  Cr  Cr4  1  0.498  0.504  0.503  1.0
  Cr  Cr5  1  0.998  0.004  0.003  1.0
  Co  Co6  1  0.498  0.004  0.003  1.0
  Co  Co7  1  0.498  0.504  0.003  1.0
  O  O8  1  0.740  0.020  0.246  1.0
  O  O9  1  0.255  0.520  0.761  1.0
  O  O10  1  0.741  0.489  0.245  1.0
  O  O11  1  0.256  0.989  0.759  1.0
  O  O12  1  0.266  0.495  0.253  1.0
  O  O13  1  0.738  0.022  0.780  1.0
  O  O14  1  0.258  0.987  0.226  1.0
  O  O15  1  0.729  0.514  0.753  1.0
[/CIF]
.
The material structure described by Li2CrCoO4 is alpha Po-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form LiO6 octahedra that share corners with six equivalent Cr(2)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 Cr(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 5-6°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Cr(2)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 3-5°. In the third Li site, Li(3) is bonded to one O(2), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the fourth Li site, Li(4) is bonded to one O(1), one O(4), one O(5), one O(6), one O(7), and one O(8) atom 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 Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(8) atom to form CrO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Cr(2)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 3-5°. In the second Cr site, Cr(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form CrO6 octahedra that share corners with six 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 Cr(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 5-6°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form CoO6 octahedra that share corners with six equivalent Li(4)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 Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the second Co site, Co(2) is bonded to one O(2), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form CoO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(4), one Cr(1), one Cr(2), and one Co(1) atom to form OLi3Cr2Co octahedra that share corners with six equivalent O(4)Li3Cr2Co octahedra, edges with two equivalent O(2)Li3Cr2Co octahedra, edges with two equivalent O(3)Li3Cr2Co octahedra, edges with two equivalent O(5)Li3CrCo2 octahedra, edges with two equivalent O(6)Li3CrCo2 octahedra, edges with two equivalent O(7)Li3CrCo2 octahedra, and edges with two equivalent O(8)Li3CrCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Cr(1), one Cr(2), and one Co(2) atom to form OLi3Cr2Co octahedra that share corners with six equivalent O(3)Li3Cr2Co octahedra, edges with two equivalent O(1)Li3Cr2Co octahedra, edges with two equivalent O(4)Li3Cr2Co octahedra, edges with two equivalent O(5)Li3CrCo2 octahedra, edges with two equivalent O(6)Li3CrCo2 octahedra, edges with two equivalent O(7)Li3CrCo2 octahedra, and edges with two equivalent O(8)Li3CrCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Cr(1), one Cr(2), and one Co(2) atom to form OLi3Cr2Co octahedra that share corners with six equivalent O(2)Li3Cr2Co octahedra, edges with two equivalent O(1)Li3Cr2Co octahedra, edges with two equivalent O(4)Li3Cr2Co octahedra, edges with two equivalent O(5)Li3CrCo2 octahedra, edges with two equivalent O(6)Li3CrCo2 octahedra, edges with two equivalent O(7)Li3CrCo2 octahedra, and edges with two equivalent O(8)Li3CrCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(4), one Cr(1), one Cr(2), and one Co(1) atom to form OLi3Cr2Co octahedra that share corners with six equivalent O(1)Li3Cr2Co octahedra, edges with two equivalent O(2)Li3Cr2Co octahedra, edges with two equivalent O(3)Li3Cr2Co octahedra, edges with two equivalent O(5)Li3CrCo2 octahedra, edges with two equivalent O(6)Li3CrCo2 octahedra, edges with two equivalent O(7)Li3CrCo2 octahedra, and edges with two equivalent O(8)Li3CrCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Li(4), one Cr(1), one Co(1), and one Co(2) atom to form OLi3CrCo2 octahedra that share corners with six equivalent O(8)Li3CrCo2 octahedra, edges with two equivalent O(1)Li3Cr2Co octahedra, edges with two equivalent O(2)Li3Cr2Co octahedra, edges with two equivalent O(3)Li3Cr2Co octahedra, edges with two equivalent O(4)Li3Cr2Co octahedra, edges with two equivalent O(6)Li3CrCo2 octahedra, and edges with two equivalent O(7)Li3CrCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the sixth O site, O(6) is bonded to one Li(1), one Li(3), one Li(4), one Cr(2), one Co(1), and one Co(2) atom to form OLi3CrCo2 octahedra that share corners with six equivalent O(7)Li3CrCo2 octahedra, edges with two equivalent O(1)Li3Cr2Co octahedra, edges with two equivalent O(2)Li3Cr2Co octahedra, edges with two equivalent O(3)Li3Cr2Co octahedra, edges with two equivalent O(4)Li3Cr2Co octahedra, edges with two equivalent O(5)Li3CrCo2 octahedra, and edges with two equivalent O(8)Li3CrCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Li(4), one Cr(2), one Co(1), and one Co(2) atom to form OLi3CrCo2 octahedra that share corners with six equivalent O(6)Li3CrCo2 octahedra, edges with two equivalent O(1)Li3Cr2Co octahedra, edges with two equivalent O(2)Li3Cr2Co octahedra, edges with two equivalent O(3)Li3Cr2Co octahedra, edges with two equivalent O(4)Li3Cr2Co octahedra, edges with two equivalent O(5)Li3CrCo2 octahedra, and edges with two equivalent O(8)Li3CrCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Li(4), one Cr(1), one Co(1), and one Co(2) atom to form OLi3CrCo2 octahedra that share corners with six equivalent O(5)Li3CrCo2 octahedra, edges with two equivalent O(1)Li3Cr2Co octahedra, edges with two equivalent O(2)Li3Cr2Co octahedra, edges with two equivalent O(3)Li3Cr2Co octahedra, edges with two equivalent O(4)Li3Cr2Co octahedra, edges with two equivalent O(6)Li3CrCo2 octahedra, and edges with two equivalent O(7)Li3CrCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2CrCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.919
_cell_length_b   5.913
_cell_length_c   5.905
_cell_angle_alpha   119.889
_cell_angle_beta   89.717
_cell_angle_gamma   60.069
_symmetry_Int_Tables_number   1
_cell_volume   146.178
_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  0.495  0.006  0.505  1.0
  Li  Li1  1  0.996  0.507  0.007  1.0
  Li  Li2  1  0.997  0.505  0.503  1.0
  Li  Li3  1  0.998  0.006  0.504  1.0
  Cr  Cr4  1  0.498  0.504  0.503  1.0
  Cr  Cr5  1  0.998  0.004  0.003  1.0
  Co  Co6  1  0.498  0.004  0.003  1.0
  Co  Co7  1  0.498  0.504  0.003  1.0
  O  O8  1  0.740  0.020  0.246  1.0
  O  O9  1  0.255  0.520  0.761  1.0
  O  O10  1  0.741  0.489  0.245  1.0
  O  O11  1  0.256  0.989  0.759  1.0
  O  O12  1  0.266  0.495  0.253  1.0
  O  O13  1  0.738  0.022  0.780  1.0
  O  O14  1  0.258  0.987  0.226  1.0
  O  O15  1  0.729  0.514  0.753  1.0
[/CIF]
.