The material described by Li3Co2(NiO4)2 crystallizes in the triclinic P-1 space group. There are three 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(3) atoms to form LiO6 octahedra that share corners with six equivalent Ni(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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 7-10°. In the second Li site, Li(2) 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 Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)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 6-9°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(3), 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 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(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(2), 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 Li(3)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) 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 Li(3)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 6-9°. There are two inequivalent Ni sites. In the first Ni site, 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 corners with six equivalent Li(3)O6 octahedra, 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 Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. In the second Ni site, Ni(2) 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 six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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 7-10°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Co(1), one Ni(1), and one Ni(2) atom to form OLi2CoNi2 square pyramids that share corners with two equivalent O(2)Li2Co2Ni square pyramids, corners with two equivalent O(4)Li2Co2Ni square pyramids, corners with five equivalent O(1)Li2CoNi2 square pyramids, edges with four equivalent O(3)Li3CoNi2 octahedra, edges with two equivalent O(2)Li2Co2Ni square pyramids, and edges with two equivalent O(4)Li2Co2Ni 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 Ni(2) atom to form OLi2Co2Ni square pyramids that share corners with two equivalent O(4)Li2Co2Ni square pyramids, corners with two equivalent O(1)Li2CoNi2 square pyramids, corners with five equivalent O(2)Li2Co2Ni square pyramids, edges with four equivalent O(3)Li3CoNi2 octahedra, edges with two equivalent O(4)Li2Co2Ni square pyramids, and edges with two equivalent O(1)Li2CoNi2 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Co(2), one Ni(1), and one Ni(2) atom to form OLi3CoNi2 octahedra that share corners with six equivalent O(3)Li3CoNi2 octahedra, edges with four equivalent O(2)Li2Co2Ni square pyramids, edges with four equivalent O(4)Li2Co2Ni square pyramids, and edges with four equivalent O(1)Li2CoNi2 square pyramids. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Co(1), one Co(2), and one Ni(1) atom to form OLi2Co2Ni square pyramids that share corners with two equivalent O(2)Li2Co2Ni square pyramids, corners with two equivalent O(1)Li2CoNi2 square pyramids, corners with five equivalent O(4)Li2Co2Ni square pyramids, edges with four equivalent O(3)Li3CoNi2 octahedra, edges with two equivalent O(2)Li2Co2Ni square pyramids, and edges with two equivalent O(1)Li2CoNi2 square pyramids. is represented by the CIF card [CIF]
data_Li3Co2(NiO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.764
_cell_length_b   5.765
_cell_length_c   5.713
_cell_angle_alpha   59.692
_cell_angle_beta   60.508
_cell_angle_gamma   90.274
_symmetry_Int_Tables_number   1
_cell_volume   134.308
_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  0.000  0.500  0.000  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Li  Li2  1  0.500  0.000  0.500  1.0
  Co  Co3  1  0.000  0.000  0.000  1.0
  Co  Co4  1  0.000  0.000  0.500  1.0
  Ni  Ni5  1  0.000  0.500  0.500  1.0
  Ni  Ni6  1  0.500  0.000  0.000  1.0
  O  O7  1  0.234  0.771  0.021  1.0
  O  O8  1  0.226  0.217  0.024  1.0
  O  O9  1  0.241  0.768  0.478  1.0
  O  O10  1  0.210  0.234  0.529  1.0
  O  O11  1  0.790  0.766  0.471  1.0
  O  O12  1  0.759  0.232  0.522  1.0
  O  O13  1  0.774  0.783  0.976  1.0
  O  O14  1  0.766  0.229  0.979  1.0
[/CIF]
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The material described by Li3Co2(NiO4)2 crystallizes in the triclinic P-1 space group. There are three 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(3) atoms to form LiO6 octahedra that share corners with six equivalent Ni(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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 7-10°. In the second Li site, Li(2) 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 Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)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 6-9°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(3), 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 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(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(2), 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 Li(3)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) 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 Li(3)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 6-9°. There are two inequivalent Ni sites. In the first Ni site, 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 corners with six equivalent Li(3)O6 octahedra, 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 Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. In the second Ni site, Ni(2) 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 six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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 7-10°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Co(1), one Ni(1), and one Ni(2) atom to form OLi2CoNi2 square pyramids that share corners with two equivalent O(2)Li2Co2Ni square pyramids, corners with two equivalent O(4)Li2Co2Ni square pyramids, corners with five equivalent O(1)Li2CoNi2 square pyramids, edges with four equivalent O(3)Li3CoNi2 octahedra, edges with two equivalent O(2)Li2Co2Ni square pyramids, and edges with two equivalent O(4)Li2Co2Ni 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 Ni(2) atom to form OLi2Co2Ni square pyramids that share corners with two equivalent O(4)Li2Co2Ni square pyramids, corners with two equivalent O(1)Li2CoNi2 square pyramids, corners with five equivalent O(2)Li2Co2Ni square pyramids, edges with four equivalent O(3)Li3CoNi2 octahedra, edges with two equivalent O(4)Li2Co2Ni square pyramids, and edges with two equivalent O(1)Li2CoNi2 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Co(2), one Ni(1), and one Ni(2) atom to form OLi3CoNi2 octahedra that share corners with six equivalent O(3)Li3CoNi2 octahedra, edges with four equivalent O(2)Li2Co2Ni square pyramids, edges with four equivalent O(4)Li2Co2Ni square pyramids, and edges with four equivalent O(1)Li2CoNi2 square pyramids. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Co(1), one Co(2), and one Ni(1) atom to form OLi2Co2Ni square pyramids that share corners with two equivalent O(2)Li2Co2Ni square pyramids, corners with two equivalent O(1)Li2CoNi2 square pyramids, corners with five equivalent O(4)Li2Co2Ni square pyramids, edges with four equivalent O(3)Li3CoNi2 octahedra, edges with two equivalent O(2)Li2Co2Ni square pyramids, and edges with two equivalent O(1)Li2CoNi2 square pyramids. is represented by the CIF card [CIF]
data_Li3Co2(NiO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.764
_cell_length_b   5.765
_cell_length_c   5.713
_cell_angle_alpha   59.692
_cell_angle_beta   60.508
_cell_angle_gamma   90.274
_symmetry_Int_Tables_number   1
_cell_volume   134.308
_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  0.000  0.500  0.000  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Li  Li2  1  0.500  0.000  0.500  1.0
  Co  Co3  1  0.000  0.000  0.000  1.0
  Co  Co4  1  0.000  0.000  0.500  1.0
  Ni  Ni5  1  0.000  0.500  0.500  1.0
  Ni  Ni6  1  0.500  0.000  0.000  1.0
  O  O7  1  0.234  0.771  0.021  1.0
  O  O8  1  0.226  0.217  0.024  1.0
  O  O9  1  0.241  0.768  0.478  1.0
  O  O10  1  0.210  0.234  0.529  1.0
  O  O11  1  0.790  0.766  0.471  1.0
  O  O12  1  0.759  0.232  0.522  1.0
  O  O13  1  0.774  0.783  0.976  1.0
  O  O14  1  0.766  0.229  0.979  1.0
[/CIF]
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