The crystal structure described by Li2CoNi3O8 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(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Ni(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. In the second Li site, Li(2) 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 Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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 Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form NiO6 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 Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. In the second Ni site, Ni(2) 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 Ni(1)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. In the third Ni site, Ni(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 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 Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(1), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Co(1), one Ni(1), and one Ni(3) atom to form OLi2CoNi2 square pyramids that share corners with five equivalent O(2)Li2CoNi2 square pyramids and edges with four equivalent O(4)Li2Ni3 square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(1), one Ni(2), and one Ni(3) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(2), and one Ni(3) atom to form OLi2Ni3 square pyramids that share corners with five equivalent O(4)Li2Ni3 square pyramids and edges with four equivalent O(2)Li2CoNi2 square pyramids. is represented by the CIF card [CIF]
data_Li2CoNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.872
_cell_length_b   5.692
_cell_length_c   5.626
_cell_angle_alpha   61.520
_cell_angle_beta   61.376
_cell_angle_gamma   91.517
_symmetry_Int_Tables_number   1
_cell_volume   136.932
_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  0.000  0.500  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Co  Co2  1  1.000  1.000  1.000  1.0
  Ni  Ni3  1  0.000  1.000  0.500  1.0
  Ni  Ni4  1  0.000  0.500  1.000  1.0
  Ni  Ni5  1  0.000  0.500  0.500  1.0
  O  O6  1  0.207  0.255  0.002  1.0
  O  O7  1  0.213  0.210  0.543  1.0
  O  O8  1  0.199  0.741  0.027  1.0
  O  O9  1  0.204  0.723  0.543  1.0
  O  O10  1  0.796  0.277  0.457  1.0
  O  O11  1  0.801  0.259  0.973  1.0
  O  O12  1  0.787  0.790  0.457  1.0
  O  O13  1  0.793  0.745  0.998  1.0
[/CIF]
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The crystal structure described by Li2CoNi3O8 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(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Ni(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. In the second Li site, Li(2) 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 Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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 Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form NiO6 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 Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. In the second Ni site, Ni(2) 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 Ni(1)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. In the third Ni site, Ni(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 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 Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(1), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Co(1), one Ni(1), and one Ni(3) atom to form OLi2CoNi2 square pyramids that share corners with five equivalent O(2)Li2CoNi2 square pyramids and edges with four equivalent O(4)Li2Ni3 square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(1), one Ni(2), and one Ni(3) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(2), and one Ni(3) atom to form OLi2Ni3 square pyramids that share corners with five equivalent O(4)Li2Ni3 square pyramids and edges with four equivalent O(2)Li2CoNi2 square pyramids. is represented by the CIF card [CIF]
data_Li2CoNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.872
_cell_length_b   5.692
_cell_length_c   5.626
_cell_angle_alpha   61.520
_cell_angle_beta   61.376
_cell_angle_gamma   91.517
_symmetry_Int_Tables_number   1
_cell_volume   136.932
_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  0.000  0.500  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Co  Co2  1  1.000  1.000  1.000  1.0
  Ni  Ni3  1  0.000  1.000  0.500  1.0
  Ni  Ni4  1  0.000  0.500  1.000  1.0
  Ni  Ni5  1  0.000  0.500  0.500  1.0
  O  O6  1  0.207  0.255  0.002  1.0
  O  O7  1  0.213  0.210  0.543  1.0
  O  O8  1  0.199  0.741  0.027  1.0
  O  O9  1  0.204  0.723  0.543  1.0
  O  O10  1  0.796  0.277  0.457  1.0
  O  O11  1  0.801  0.259  0.973  1.0
  O  O12  1  0.787  0.790  0.457  1.0
  O  O13  1  0.793  0.745  0.998  1.0
[/CIF]
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