The material structure described by Li2Co3NiO8 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Co(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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 Co(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. In the third Co site, Co(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. Ni(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Co(2), one Co(3), and one Ni(1) atom to form OLi2Co2Ni square pyramids that share corners with five equivalent O(1)Li2Co2Ni square pyramids and edges with four equivalent O(2)Li2Co3 square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Co(1), one Co(2), and one Co(3) atom to form OLi2Co3 square pyramids that share corners with five equivalent O(2)Li2Co3 square pyramids and edges with four equivalent O(1)Li2Co2Ni square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(1), one Co(2), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(1), one Co(3), and one Ni(1) atom. is represented by the CIF card [CIF]
data_Li2Co3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.854
_cell_length_b   5.973
_cell_length_c   5.763
_cell_angle_alpha   119.932
_cell_angle_beta   121.025
_cell_angle_gamma   59.550
_symmetry_Int_Tables_number   1
_cell_volume   140.946
_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  1.000  1.0
  Li  Li1  1  1.000  0.500  0.500  1.0
  Co  Co2  1  0.500  1.000  0.500  1.0
  Co  Co3  1  0.500  0.000  1.000  1.0
  Co  Co4  1  1.000  0.000  0.500  1.0
  Ni  Ni5  1  0.000  1.000  0.000  1.0
  O  O6  1  0.777  0.211  0.233  1.0
  O  O7  1  0.223  0.789  0.767  1.0
  O  O8  1  0.277  0.213  0.733  1.0
  O  O9  1  0.722  0.787  0.267  1.0
  O  O10  1  0.249  0.203  0.241  1.0
  O  O11  1  0.752  0.203  0.744  1.0
  O  O12  1  0.248  0.797  0.257  1.0
  O  O13  1  0.751  0.797  0.759  1.0
[/CIF]
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The material structure described by Li2Co3NiO8 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Co(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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 Co(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. In the third Co site, Co(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. Ni(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Co(2), one Co(3), and one Ni(1) atom to form OLi2Co2Ni square pyramids that share corners with five equivalent O(1)Li2Co2Ni square pyramids and edges with four equivalent O(2)Li2Co3 square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Co(1), one Co(2), and one Co(3) atom to form OLi2Co3 square pyramids that share corners with five equivalent O(2)Li2Co3 square pyramids and edges with four equivalent O(1)Li2Co2Ni square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(1), one Co(2), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(1), one Co(3), and one Ni(1) atom. is represented by the CIF card [CIF]
data_Li2Co3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.854
_cell_length_b   5.973
_cell_length_c   5.763
_cell_angle_alpha   119.932
_cell_angle_beta   121.025
_cell_angle_gamma   59.550
_symmetry_Int_Tables_number   1
_cell_volume   140.946
_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  1.000  1.0
  Li  Li1  1  1.000  0.500  0.500  1.0
  Co  Co2  1  0.500  1.000  0.500  1.0
  Co  Co3  1  0.500  0.000  1.000  1.0
  Co  Co4  1  1.000  0.000  0.500  1.0
  Ni  Ni5  1  0.000  1.000  0.000  1.0
  O  O6  1  0.777  0.211  0.233  1.0
  O  O7  1  0.223  0.789  0.767  1.0
  O  O8  1  0.277  0.213  0.733  1.0
  O  O9  1  0.722  0.787  0.267  1.0
  O  O10  1  0.249  0.203  0.241  1.0
  O  O11  1  0.752  0.203  0.744  1.0
  O  O12  1  0.248  0.797  0.257  1.0
  O  O13  1  0.751  0.797  0.759  1.0
[/CIF]
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