The structure described by Li2CrCoO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the second Li site, Li(2) is bonded to two O(2,2) and four O(1,1) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. Cr(1) is bonded to two O(1,1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, edges with four equivalent Li(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 0-12°. Co(1) is bonded to two equivalent O(2) and four O(1,1) atoms to form CoO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are five 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 O(1,1)Li3CrCo2 octahedra; edges with four equivalent O(1)Li3CrCo2 octahedra; and edges with eight O(2,2)Li3Cr2Co octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Cr(1), and one Co(1) atom to form OLi3Cr2Co octahedra that share corners with six equivalent O(2)Li3Cr2Co octahedra; edges with four equivalent O(2)Li3Cr2Co octahedra; and edges with eight O(1,1,1)Li3CrCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the third 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 O(1,1)Li3CrCo2 octahedra; edges with four equivalent O(1)Li3CrCo2 octahedra; and edges with eight O(2,2)Li3Cr2Co octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fourth 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(1)Li3CrCo2 octahedra; and edges with eight O(2,2)Li3Cr2Co octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fifth O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Cr(1), and one Co(1) atom to form OLi3Cr2Co octahedra that share corners with six O(2,2)Li3Cr2Co octahedra; edges with four equivalent O(2)Li3Cr2Co octahedra; and edges with eight O(1,1,1)Li3CrCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2CrCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.148
_cell_length_b   5.148
_cell_length_c   5.148
_cell_angle_alpha   134.320
_cell_angle_beta   134.320
_cell_angle_gamma   66.588
_symmetry_Int_Tables_number   1
_cell_volume   68.721
_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  0.250  0.750  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Cr  Cr2  1  0.750  0.250  0.500  1.0
  Co  Co3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.518  0.018  0.500  1.0
  O  O5  1  0.225  0.225  0.000  1.0
  O  O6  1  0.982  0.482  0.500  1.0
  O  O7  1  0.775  0.775  0.000  1.0
[/CIF]
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The structure described by Li2CrCoO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the second Li site, Li(2) is bonded to two O(2,2) and four O(1,1) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. Cr(1) is bonded to two O(1,1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, edges with four equivalent Li(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 0-12°. Co(1) is bonded to two equivalent O(2) and four O(1,1) atoms to form CoO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are five 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 O(1,1)Li3CrCo2 octahedra; edges with four equivalent O(1)Li3CrCo2 octahedra; and edges with eight O(2,2)Li3Cr2Co octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Cr(1), and one Co(1) atom to form OLi3Cr2Co octahedra that share corners with six equivalent O(2)Li3Cr2Co octahedra; edges with four equivalent O(2)Li3Cr2Co octahedra; and edges with eight O(1,1,1)Li3CrCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the third 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 O(1,1)Li3CrCo2 octahedra; edges with four equivalent O(1)Li3CrCo2 octahedra; and edges with eight O(2,2)Li3Cr2Co octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fourth 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(1)Li3CrCo2 octahedra; and edges with eight O(2,2)Li3Cr2Co octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fifth O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Cr(1), and one Co(1) atom to form OLi3Cr2Co octahedra that share corners with six O(2,2)Li3Cr2Co octahedra; edges with four equivalent O(2)Li3Cr2Co octahedra; and edges with eight O(1,1,1)Li3CrCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2CrCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.148
_cell_length_b   5.148
_cell_length_c   5.148
_cell_angle_alpha   134.320
_cell_angle_beta   134.320
_cell_angle_gamma   66.588
_symmetry_Int_Tables_number   1
_cell_volume   68.721
_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  0.250  0.750  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Cr  Cr2  1  0.750  0.250  0.500  1.0
  Co  Co3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.518  0.018  0.500  1.0
  O  O5  1  0.225  0.225  0.000  1.0
  O  O6  1  0.982  0.482  0.500  1.0
  O  O7  1  0.775  0.775  0.000  1.0
[/CIF]
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