The compound described by Li3Co(NiO3)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent Co(1)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-77°. 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 corners with four equivalent Li(2)O4 trigonal pyramids and edges with six equivalent Ni(1)O6 octahedra. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent Li(2)O4 trigonal pyramids, edges with three equivalent Co(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Co(1), and two equivalent Ni(1) atoms to form a mixture of distorted corner and edge-sharing OLi2CoNi2 trigonal bipyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Co(1), and two equivalent Ni(1) atoms. In the third O site, O(3) is bonded to two equivalent Li(1), one Co(1), and two equivalent Ni(1) atoms to form a mixture of distorted corner and edge-sharing OLi2CoNi2 trigonal bipyramids. is represented by the CIF card [CIF]
data_Li3Co(NiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.935
_cell_length_b   5.019
_cell_length_c   9.771
_cell_angle_alpha   94.545
_cell_angle_beta   90.001
_cell_angle_gamma   119.446
_symmetry_Int_Tables_number   1
_cell_volume   209.903
_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  0.971  0.155  0.747  1.0
  Li  Li1  1  0.638  0.500  0.750  1.0
  Li  Li2  1  0.317  0.845  0.753  1.0
  Li  Li3  1  0.684  0.155  0.247  1.0
  Li  Li4  1  0.362  0.500  0.250  1.0
  Li  Li5  1  0.029  0.845  0.253  1.0
  Co  Co6  1  0.500  0.000  0.500  1.0
  Co  Co7  1  1.000  0.000  1.000  1.0
  Ni  Ni8  1  0.836  0.665  0.500  1.0
  Ni  Ni9  1  0.329  0.665  0.000  1.0
  Ni  Ni10  1  0.671  0.335  1.000  1.0
  Ni  Ni11  1  0.164  0.335  0.500  1.0
  O  O12  1  0.995  0.667  0.889  1.0
  O  O13  1  0.688  0.693  0.106  1.0
  O  O14  1  0.827  0.334  0.611  1.0
  O  O15  1  0.505  0.693  0.606  1.0
  O  O16  1  0.496  0.308  0.394  1.0
  O  O17  1  0.819  0.990  0.392  1.0
  O  O18  1  0.172  0.667  0.389  1.0
  O  O19  1  0.312  0.308  0.894  1.0
  O  O20  1  0.671  0.990  0.892  1.0
  O  O21  1  0.006  0.334  0.111  1.0
  O  O22  1  0.329  0.009  0.108  1.0
  O  O23  1  0.181  0.009  0.608  1.0
[/CIF]
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The compound described by Li3Co(NiO3)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent Co(1)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-77°. 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 corners with four equivalent Li(2)O4 trigonal pyramids and edges with six equivalent Ni(1)O6 octahedra. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent Li(2)O4 trigonal pyramids, edges with three equivalent Co(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Co(1), and two equivalent Ni(1) atoms to form a mixture of distorted corner and edge-sharing OLi2CoNi2 trigonal bipyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Co(1), and two equivalent Ni(1) atoms. In the third O site, O(3) is bonded to two equivalent Li(1), one Co(1), and two equivalent Ni(1) atoms to form a mixture of distorted corner and edge-sharing OLi2CoNi2 trigonal bipyramids. is represented by the CIF card [CIF]
data_Li3Co(NiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.935
_cell_length_b   5.019
_cell_length_c   9.771
_cell_angle_alpha   94.545
_cell_angle_beta   90.001
_cell_angle_gamma   119.446
_symmetry_Int_Tables_number   1
_cell_volume   209.903
_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  0.971  0.155  0.747  1.0
  Li  Li1  1  0.638  0.500  0.750  1.0
  Li  Li2  1  0.317  0.845  0.753  1.0
  Li  Li3  1  0.684  0.155  0.247  1.0
  Li  Li4  1  0.362  0.500  0.250  1.0
  Li  Li5  1  0.029  0.845  0.253  1.0
  Co  Co6  1  0.500  0.000  0.500  1.0
  Co  Co7  1  1.000  0.000  1.000  1.0
  Ni  Ni8  1  0.836  0.665  0.500  1.0
  Ni  Ni9  1  0.329  0.665  0.000  1.0
  Ni  Ni10  1  0.671  0.335  1.000  1.0
  Ni  Ni11  1  0.164  0.335  0.500  1.0
  O  O12  1  0.995  0.667  0.889  1.0
  O  O13  1  0.688  0.693  0.106  1.0
  O  O14  1  0.827  0.334  0.611  1.0
  O  O15  1  0.505  0.693  0.606  1.0
  O  O16  1  0.496  0.308  0.394  1.0
  O  O17  1  0.819  0.990  0.392  1.0
  O  O18  1  0.172  0.667  0.389  1.0
  O  O19  1  0.312  0.308  0.894  1.0
  O  O20  1  0.671  0.990  0.892  1.0
  O  O21  1  0.006  0.334  0.111  1.0
  O  O22  1  0.329  0.009  0.108  1.0
  O  O23  1  0.181  0.009  0.608  1.0
[/CIF]
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