The crystal structure described by LiCo3O4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms 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 Co(2)O6 octahedra, and edges with eight equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Co(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. In the second Co site, Co(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with eight equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Co(1), and two equivalent Co(2) atoms to form OLi2Co4 octahedra that share corners with six equivalent O(1)Li2Co4 octahedra, edges with four equivalent O(1)Li2Co4 octahedra, and edges with eight equivalent O(2)LiCo5 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Co(2), and four equivalent Co(1) atoms to form OLiCo5 octahedra that share corners with six equivalent O(2)LiCo5 octahedra, edges with four equivalent O(2)LiCo5 octahedra, and edges with eight equivalent O(1)Li2Co4 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCo3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.179
_cell_length_b   5.179
_cell_length_c   2.994
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   108.271
_symmetry_Int_Tables_number   1
_cell_volume   76.273
_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
  Co  Co1  1  0.500  0.000  0.000  1.0
  Co  Co2  1  0.000  0.000  0.500  1.0
  Co  Co3  1  0.000  0.500  0.000  1.0
  O  O4  1  0.767  0.767  0.000  1.0
  O  O5  1  0.243  0.757  0.500  1.0
  O  O6  1  0.757  0.243  0.500  1.0
  O  O7  1  0.233  0.233  0.000  1.0
[/CIF]
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The crystal structure described by LiCo3O4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms 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 Co(2)O6 octahedra, and edges with eight equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Co(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. In the second Co site, Co(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with eight equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Co(1), and two equivalent Co(2) atoms to form OLi2Co4 octahedra that share corners with six equivalent O(1)Li2Co4 octahedra, edges with four equivalent O(1)Li2Co4 octahedra, and edges with eight equivalent O(2)LiCo5 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Co(2), and four equivalent Co(1) atoms to form OLiCo5 octahedra that share corners with six equivalent O(2)LiCo5 octahedra, edges with four equivalent O(2)LiCo5 octahedra, and edges with eight equivalent O(1)Li2Co4 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCo3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.179
_cell_length_b   5.179
_cell_length_c   2.994
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   108.271
_symmetry_Int_Tables_number   1
_cell_volume   76.273
_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
  Co  Co1  1  0.500  0.000  0.000  1.0
  Co  Co2  1  0.000  0.000  0.500  1.0
  Co  Co3  1  0.000  0.500  0.000  1.0
  O  O4  1  0.767  0.767  0.000  1.0
  O  O5  1  0.243  0.757  0.500  1.0
  O  O6  1  0.757  0.243  0.500  1.0
  O  O7  1  0.233  0.233  0.000  1.0
[/CIF]
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