The material described by Li3Co2NiO6 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(9), two equivalent O(5), and two equivalent O(7) atoms to form LiO6 octahedra that share  a cornercorner with one Co(3)O6 octahedra,  a cornercorner with one Co(4)O6 octahedra, corners with four equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)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 7-8°. In the second Li site, Li(2) is bonded to one O(10), one O(11), two equivalent O(6), and two equivalent O(8) atoms to form LiO6 octahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. In the third Li site, Li(3) is bonded to one O(3), one O(6), two equivalent O(1), and two equivalent O(11) atoms to form LiO6 octahedra that share  a cornercorner with one Co(4)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, corners with four equivalent Co(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)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. The corner-sharing octahedral tilt angles range from 2-9°. In the fourth Li site, Li(4) is bonded to one O(4), one O(5), two equivalent O(12), and two equivalent O(2) atoms to form LiO6 octahedra that share  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-15°. In the fifth Li site, Li(5) is bonded to one O(1), one O(7), two equivalent O(3), and two equivalent O(9) atoms to form LiO6 octahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with four 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 Li(5)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-13°. In the sixth Li site, Li(6) is bonded to one O(2), one O(8), two equivalent O(10), and two equivalent O(4) atoms to form LiO6 octahedra that share  a cornercorner with one Co(3)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, corners with four equivalent Co(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(10), one O(7), two equivalent O(12), and two equivalent O(2) atoms to form CoO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(5)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-15°. In the second Co site, Co(2) is bonded to one O(11), one O(5), two equivalent O(3), and two equivalent O(9) atoms to form CoO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra, corners with four equivalent Li(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-12°. In the third Co site, Co(3) is bonded to one O(8), one O(9), two equivalent O(1), and two equivalent O(11) atoms to form CoO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(6)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)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. The corner-sharing octahedral tilt angles range from 2-9°. In the fourth Co site, Co(4) is bonded to one O(12), one O(6), two equivalent O(10), and two equivalent O(4) atoms to form CoO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra, corners with four equivalent Li(6)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(4), two equivalent O(6), and two equivalent O(8) atoms to form NiO6 octahedra that share  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Li(5)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. In the second Ni site, Ni(2) is bonded to one O(2), one O(3), two equivalent O(5), and two equivalent O(7) atoms to form NiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(6)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)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 5-9°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(5), two equivalent Li(3), two equivalent Co(3), and one Ni(1) atom to form OLi3Co2Ni octahedra that share  a cornercorner with one O(4)Li3Co2Ni octahedra,  a cornercorner with one O(7)Li3CoNi2 octahedra, corners with four equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(1)Li3Co2Ni octahedra, edges with two equivalent O(3)Li3Co2Ni octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(9)Li3Co3 octahedra, edges with two equivalent O(6)Li3CoNi2 octahedra, and edges with two equivalent O(8)Li3CoNi2 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the second O site, O(2) is bonded to one Li(6), two equivalent Li(4), two equivalent Co(1), and one Ni(2) atom to form OLi3Co2Ni octahedra that share  a cornercorner with one O(3)Li3Co2Ni octahedra,  a cornercorner with one O(8)Li3CoNi2 octahedra, corners with four equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(2)Li3Co2Ni octahedra, edges with two equivalent O(4)Li3Co2Ni octahedra, edges with two equivalent O(10)Li3Co3 octahedra, edges with two equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(5)Li3CoNi2 octahedra, and edges with two equivalent O(7)Li3CoNi2 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(5), two equivalent Co(2), and one Ni(2) atom to form OLi3Co2Ni octahedra that share  a cornercorner with one O(2)Li3Co2Ni octahedra,  a cornercorner with one O(6)Li3CoNi2 octahedra, corners with four equivalent O(9)Li3Co3 octahedra, edges with two equivalent O(1)Li3Co2Ni octahedra, edges with two equivalent O(3)Li3Co2Ni octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(9)Li3Co3 octahedra, edges with two equivalent O(5)Li3CoNi2 octahedra, and edges with two equivalent O(7)Li3CoNi2 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the fourth O site, O(4) is bonded to one Li(4), two equivalent Li(6), two equivalent Co(4), and one Ni(1) atom to form OLi3Co2Ni octahedra that share  a cornercorner with one O(1)Li3Co2Ni octahedra,  a cornercorner with one O(5)Li3CoNi2 octahedra, corners with four equivalent O(10)Li3Co3 octahedra, edges with two equivalent O(2)Li3Co2Ni octahedra, edges with two equivalent O(4)Li3Co2Ni octahedra, edges with two equivalent O(10)Li3Co3 octahedra, edges with two equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(6)Li3CoNi2 octahedra, and edges with two equivalent O(8)Li3CoNi2 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the fifth O site, O(5) is bonded to one Li(4), two equivalent Li(1), one Co(2), and two equivalent Ni(2) atoms to form OLi3CoNi2 octahedra that share  a cornercorner with one O(4)Li3Co2Ni octahedra,  a cornercorner with one O(11)Li3Co3 octahedra, corners with four equivalent O(7)Li3CoNi2 octahedra, edges with two equivalent O(2)Li3Co2Ni octahedra, edges with two equivalent O(3)Li3Co2Ni octahedra, edges with two equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(9)Li3Co3 octahedra, edges with two equivalent O(5)Li3CoNi2 octahedra, and edges with two equivalent O(7)Li3CoNi2 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. In the sixth O site, O(6) is bonded to one Li(3), two equivalent Li(2), one Co(4), and two equivalent Ni(1) atoms to form OLi3CoNi2 octahedra that share  a cornercorner with one O(3)Li3Co2Ni octahedra,  a cornercorner with one O(12)Li3Co3 octahedra, corners with four equivalent O(8)Li3CoNi2 octahedra, edges with two equivalent O(1)Li3Co2Ni octahedra, edges with two equivalent O(4)Li3Co2Ni octahedra, edges with two equivalent O(10)Li3Co3 octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(6)Li3CoNi2 octahedra, and edges with two equivalent O(8)Li3CoNi2 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the seventh O site, O(7) is bonded to one Li(5), two equivalent Li(1), one Co(1), and two equivalent Ni(2) atoms to form OLi3CoNi2 octahedra that share  a cornercorner with one O(1)Li3Co2Ni octahedra,  a cornercorner with one O(10)Li3Co3 octahedra, corners with four equivalent O(5)Li3CoNi2 octahedra, edges with two equivalent O(2)Li3Co2Ni octahedra, edges with two equivalent O(3)Li3Co2Ni octahedra, edges with two equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(9)Li3Co3 octahedra, edges with two equivalent O(5)Li3CoNi2 octahedra, and edges with two equivalent O(7)Li3CoNi2 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the eighth O site, O(8) is bonded to one Li(6), two equivalent Li(2), one Co(3), and two equivalent Ni(1) atoms to form OLi3CoNi2 octahedra that share  a cornercorner with one O(2)Li3Co2Ni octahedra,  a cornercorner with one O(9)Li3Co3 octahedra, corners with four equivalent O(6)Li3CoNi2 octahedra, edges with two equivalent O(1)Li3Co2Ni octahedra, edges with two equivalent O(4)Li3Co2Ni octahedra, edges with two equivalent O(10)Li3Co3 octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(6)Li3CoNi2 octahedra, and edges with two equivalent O(8)Li3CoNi2 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the ninth O site, O(9) is bonded to one Li(1), two equivalent Li(5), one Co(3), and two equivalent Co(2) atoms to form OLi3Co3 octahedra that share  a cornercorner with one O(12)Li3Co3 octahedra,  a cornercorner with one O(8)Li3CoNi2 octahedra, corners with four equivalent O(3)Li3Co2Ni octahedra, edges with two equivalent O(1)Li3Co2Ni octahedra, edges with two equivalent O(3)Li3Co2Ni octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(9)Li3Co3 octahedra, edges with two equivalent O(5)Li3CoNi2 octahedra, and edges with two equivalent O(7)Li3CoNi2 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the tenth O site, O(10) is bonded to one Li(2), two equivalent Li(6), one Co(1), and two equivalent Co(4) atoms to form OLi3Co3 octahedra that share  a cornercorner with one O(11)Li3Co3 octahedra,  a cornercorner with one O(7)Li3CoNi2 octahedra, corners with four equivalent O(4)Li3Co2Ni octahedra, edges with two equivalent O(2)Li3Co2Ni octahedra, edges with two equivalent O(4)Li3Co2Ni octahedra, edges with two equivalent O(10)Li3Co3 octahedra, edges with two equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(6)Li3CoNi2 octahedra, and edges with two equivalent O(8)Li3CoNi2 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the eleventh O site, O(11) is bonded to one Li(2), two equivalent Li(3), one Co(2), and two equivalent Co(3) atoms to form OLi3Co3 octahedra that share  a cornercorner with one O(10)Li3Co3 octahedra,  a cornercorner with one O(5)Li3CoNi2 octahedra, corners with four equivalent O(1)Li3Co2Ni octahedra, edges with two equivalent O(1)Li3Co2Ni octahedra, edges with two equivalent O(3)Li3Co2Ni octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(9)Li3Co3 octahedra, edges with two equivalent O(6)Li3CoNi2 octahedra, and edges with two equivalent O(8)Li3CoNi2 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. In the twelfth O site, O(12) is bonded to one Li(1), two equivalent Li(4), one Co(4), and two equivalent Co(1) atoms to form OLi3Co3 octahedra that share  a cornercorner with one O(9)Li3Co3 octahedra,  a cornercorner with one O(6)Li3CoNi2 octahedra, corners with four equivalent O(2)Li3Co2Ni octahedra, edges with two equivalent O(2)Li3Co2Ni octahedra, edges with two equivalent O(4)Li3Co2Ni octahedra, edges with two equivalent O(10)Li3Co3 octahedra, edges with two equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(5)Li3CoNi2 octahedra, and edges with two equivalent O(7)Li3CoNi2 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. is represented by the CIF card [CIF]
data_Li3Co2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.929
_cell_length_b   5.891
_cell_length_c   12.620
_cell_angle_alpha   76.933
_cell_angle_beta   89.887
_cell_angle_gamma   89.313
_symmetry_Int_Tables_number   1
_cell_volume   212.078
_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  0.498  0.652  0.169  1.0
  Li  Li1  1  0.002  0.167  0.669  1.0
  Li  Li2  1  0.498  0.996  0.499  1.0
  Li  Li3  1  0.993  0.492  0.000  1.0
  Li  Li4  1  1.000  0.844  0.327  1.0
  Li  Li5  1  0.495  0.333  0.838  1.0
  Co  Co6  1  0.006  0.006  0.006  1.0
  Co  Co7  1  1.000  0.331  0.335  1.0
  Co  Co8  1  0.497  0.497  0.498  1.0
  Co  Co9  1  0.495  0.831  0.832  1.0
  Ni  Ni10  1  0.994  0.661  0.665  1.0
  Ni  Ni11  1  0.502  0.171  0.168  1.0
  O  O12  1  0.993  0.714  0.495  1.0
  O  O13  1  0.500  0.238  0.999  1.0
  O  O14  1  0.504  0.110  0.337  1.0
  O  O15  1  0.956  0.601  0.831  1.0
  O  O16  1  0.999  0.405  0.180  1.0
  O  O17  1  0.488  0.902  0.678  1.0
  O  O18  1  0.004  0.919  0.158  1.0
  O  O19  1  0.500  0.429  0.649  1.0
  O  O20  1  0.495  0.548  0.344  1.0
  O  O21  1  0.037  0.063  0.836  1.0
  O  O22  1  0.002  0.281  0.494  1.0
  O  O23  1  0.508  0.770  0.982  1.0
[/CIF]
.
The material described by Li3Co2NiO6 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(9), two equivalent O(5), and two equivalent O(7) atoms to form LiO6 octahedra that share  a cornercorner with one Co(3)O6 octahedra,  a cornercorner with one Co(4)O6 octahedra, corners with four equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)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 7-8°. In the second Li site, Li(2) is bonded to one O(10), one O(11), two equivalent O(6), and two equivalent O(8) atoms to form LiO6 octahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. In the third Li site, Li(3) is bonded to one O(3), one O(6), two equivalent O(1), and two equivalent O(11) atoms to form LiO6 octahedra that share  a cornercorner with one Co(4)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, corners with four equivalent Co(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)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. The corner-sharing octahedral tilt angles range from 2-9°. In the fourth Li site, Li(4) is bonded to one O(4), one O(5), two equivalent O(12), and two equivalent O(2) atoms to form LiO6 octahedra that share  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-15°. In the fifth Li site, Li(5) is bonded to one O(1), one O(7), two equivalent O(3), and two equivalent O(9) atoms to form LiO6 octahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with four 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 Li(5)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-13°. In the sixth Li site, Li(6) is bonded to one O(2), one O(8), two equivalent O(10), and two equivalent O(4) atoms to form LiO6 octahedra that share  a cornercorner with one Co(3)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, corners with four equivalent Co(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(10), one O(7), two equivalent O(12), and two equivalent O(2) atoms to form CoO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(5)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-15°. In the second Co site, Co(2) is bonded to one O(11), one O(5), two equivalent O(3), and two equivalent O(9) atoms to form CoO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra, corners with four equivalent Li(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-12°. In the third Co site, Co(3) is bonded to one O(8), one O(9), two equivalent O(1), and two equivalent O(11) atoms to form CoO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(6)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)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. The corner-sharing octahedral tilt angles range from 2-9°. In the fourth Co site, Co(4) is bonded to one O(12), one O(6), two equivalent O(10), and two equivalent O(4) atoms to form CoO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra, corners with four equivalent Li(6)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(4), two equivalent O(6), and two equivalent O(8) atoms to form NiO6 octahedra that share  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Li(5)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. In the second Ni site, Ni(2) is bonded to one O(2), one O(3), two equivalent O(5), and two equivalent O(7) atoms to form NiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(6)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)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 5-9°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(5), two equivalent Li(3), two equivalent Co(3), and one Ni(1) atom to form OLi3Co2Ni octahedra that share  a cornercorner with one O(4)Li3Co2Ni octahedra,  a cornercorner with one O(7)Li3CoNi2 octahedra, corners with four equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(1)Li3Co2Ni octahedra, edges with two equivalent O(3)Li3Co2Ni octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(9)Li3Co3 octahedra, edges with two equivalent O(6)Li3CoNi2 octahedra, and edges with two equivalent O(8)Li3CoNi2 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the second O site, O(2) is bonded to one Li(6), two equivalent Li(4), two equivalent Co(1), and one Ni(2) atom to form OLi3Co2Ni octahedra that share  a cornercorner with one O(3)Li3Co2Ni octahedra,  a cornercorner with one O(8)Li3CoNi2 octahedra, corners with four equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(2)Li3Co2Ni octahedra, edges with two equivalent O(4)Li3Co2Ni octahedra, edges with two equivalent O(10)Li3Co3 octahedra, edges with two equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(5)Li3CoNi2 octahedra, and edges with two equivalent O(7)Li3CoNi2 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(5), two equivalent Co(2), and one Ni(2) atom to form OLi3Co2Ni octahedra that share  a cornercorner with one O(2)Li3Co2Ni octahedra,  a cornercorner with one O(6)Li3CoNi2 octahedra, corners with four equivalent O(9)Li3Co3 octahedra, edges with two equivalent O(1)Li3Co2Ni octahedra, edges with two equivalent O(3)Li3Co2Ni octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(9)Li3Co3 octahedra, edges with two equivalent O(5)Li3CoNi2 octahedra, and edges with two equivalent O(7)Li3CoNi2 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the fourth O site, O(4) is bonded to one Li(4), two equivalent Li(6), two equivalent Co(4), and one Ni(1) atom to form OLi3Co2Ni octahedra that share  a cornercorner with one O(1)Li3Co2Ni octahedra,  a cornercorner with one O(5)Li3CoNi2 octahedra, corners with four equivalent O(10)Li3Co3 octahedra, edges with two equivalent O(2)Li3Co2Ni octahedra, edges with two equivalent O(4)Li3Co2Ni octahedra, edges with two equivalent O(10)Li3Co3 octahedra, edges with two equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(6)Li3CoNi2 octahedra, and edges with two equivalent O(8)Li3CoNi2 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the fifth O site, O(5) is bonded to one Li(4), two equivalent Li(1), one Co(2), and two equivalent Ni(2) atoms to form OLi3CoNi2 octahedra that share  a cornercorner with one O(4)Li3Co2Ni octahedra,  a cornercorner with one O(11)Li3Co3 octahedra, corners with four equivalent O(7)Li3CoNi2 octahedra, edges with two equivalent O(2)Li3Co2Ni octahedra, edges with two equivalent O(3)Li3Co2Ni octahedra, edges with two equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(9)Li3Co3 octahedra, edges with two equivalent O(5)Li3CoNi2 octahedra, and edges with two equivalent O(7)Li3CoNi2 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. In the sixth O site, O(6) is bonded to one Li(3), two equivalent Li(2), one Co(4), and two equivalent Ni(1) atoms to form OLi3CoNi2 octahedra that share  a cornercorner with one O(3)Li3Co2Ni octahedra,  a cornercorner with one O(12)Li3Co3 octahedra, corners with four equivalent O(8)Li3CoNi2 octahedra, edges with two equivalent O(1)Li3Co2Ni octahedra, edges with two equivalent O(4)Li3Co2Ni octahedra, edges with two equivalent O(10)Li3Co3 octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(6)Li3CoNi2 octahedra, and edges with two equivalent O(8)Li3CoNi2 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the seventh O site, O(7) is bonded to one Li(5), two equivalent Li(1), one Co(1), and two equivalent Ni(2) atoms to form OLi3CoNi2 octahedra that share  a cornercorner with one O(1)Li3Co2Ni octahedra,  a cornercorner with one O(10)Li3Co3 octahedra, corners with four equivalent O(5)Li3CoNi2 octahedra, edges with two equivalent O(2)Li3Co2Ni octahedra, edges with two equivalent O(3)Li3Co2Ni octahedra, edges with two equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(9)Li3Co3 octahedra, edges with two equivalent O(5)Li3CoNi2 octahedra, and edges with two equivalent O(7)Li3CoNi2 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the eighth O site, O(8) is bonded to one Li(6), two equivalent Li(2), one Co(3), and two equivalent Ni(1) atoms to form OLi3CoNi2 octahedra that share  a cornercorner with one O(2)Li3Co2Ni octahedra,  a cornercorner with one O(9)Li3Co3 octahedra, corners with four equivalent O(6)Li3CoNi2 octahedra, edges with two equivalent O(1)Li3Co2Ni octahedra, edges with two equivalent O(4)Li3Co2Ni octahedra, edges with two equivalent O(10)Li3Co3 octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(6)Li3CoNi2 octahedra, and edges with two equivalent O(8)Li3CoNi2 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the ninth O site, O(9) is bonded to one Li(1), two equivalent Li(5), one Co(3), and two equivalent Co(2) atoms to form OLi3Co3 octahedra that share  a cornercorner with one O(12)Li3Co3 octahedra,  a cornercorner with one O(8)Li3CoNi2 octahedra, corners with four equivalent O(3)Li3Co2Ni octahedra, edges with two equivalent O(1)Li3Co2Ni octahedra, edges with two equivalent O(3)Li3Co2Ni octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(9)Li3Co3 octahedra, edges with two equivalent O(5)Li3CoNi2 octahedra, and edges with two equivalent O(7)Li3CoNi2 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the tenth O site, O(10) is bonded to one Li(2), two equivalent Li(6), one Co(1), and two equivalent Co(4) atoms to form OLi3Co3 octahedra that share  a cornercorner with one O(11)Li3Co3 octahedra,  a cornercorner with one O(7)Li3CoNi2 octahedra, corners with four equivalent O(4)Li3Co2Ni octahedra, edges with two equivalent O(2)Li3Co2Ni octahedra, edges with two equivalent O(4)Li3Co2Ni octahedra, edges with two equivalent O(10)Li3Co3 octahedra, edges with two equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(6)Li3CoNi2 octahedra, and edges with two equivalent O(8)Li3CoNi2 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the eleventh O site, O(11) is bonded to one Li(2), two equivalent Li(3), one Co(2), and two equivalent Co(3) atoms to form OLi3Co3 octahedra that share  a cornercorner with one O(10)Li3Co3 octahedra,  a cornercorner with one O(5)Li3CoNi2 octahedra, corners with four equivalent O(1)Li3Co2Ni octahedra, edges with two equivalent O(1)Li3Co2Ni octahedra, edges with two equivalent O(3)Li3Co2Ni octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(9)Li3Co3 octahedra, edges with two equivalent O(6)Li3CoNi2 octahedra, and edges with two equivalent O(8)Li3CoNi2 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. In the twelfth O site, O(12) is bonded to one Li(1), two equivalent Li(4), one Co(4), and two equivalent Co(1) atoms to form OLi3Co3 octahedra that share  a cornercorner with one O(9)Li3Co3 octahedra,  a cornercorner with one O(6)Li3CoNi2 octahedra, corners with four equivalent O(2)Li3Co2Ni octahedra, edges with two equivalent O(2)Li3Co2Ni octahedra, edges with two equivalent O(4)Li3Co2Ni octahedra, edges with two equivalent O(10)Li3Co3 octahedra, edges with two equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(5)Li3CoNi2 octahedra, and edges with two equivalent O(7)Li3CoNi2 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. is represented by the CIF card [CIF]
data_Li3Co2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.929
_cell_length_b   5.891
_cell_length_c   12.620
_cell_angle_alpha   76.933
_cell_angle_beta   89.887
_cell_angle_gamma   89.313
_symmetry_Int_Tables_number   1
_cell_volume   212.078
_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  0.498  0.652  0.169  1.0
  Li  Li1  1  0.002  0.167  0.669  1.0
  Li  Li2  1  0.498  0.996  0.499  1.0
  Li  Li3  1  0.993  0.492  0.000  1.0
  Li  Li4  1  1.000  0.844  0.327  1.0
  Li  Li5  1  0.495  0.333  0.838  1.0
  Co  Co6  1  0.006  0.006  0.006  1.0
  Co  Co7  1  1.000  0.331  0.335  1.0
  Co  Co8  1  0.497  0.497  0.498  1.0
  Co  Co9  1  0.495  0.831  0.832  1.0
  Ni  Ni10  1  0.994  0.661  0.665  1.0
  Ni  Ni11  1  0.502  0.171  0.168  1.0
  O  O12  1  0.993  0.714  0.495  1.0
  O  O13  1  0.500  0.238  0.999  1.0
  O  O14  1  0.504  0.110  0.337  1.0
  O  O15  1  0.956  0.601  0.831  1.0
  O  O16  1  0.999  0.405  0.180  1.0
  O  O17  1  0.488  0.902  0.678  1.0
  O  O18  1  0.004  0.919  0.158  1.0
  O  O19  1  0.500  0.429  0.649  1.0
  O  O20  1  0.495  0.548  0.344  1.0
  O  O21  1  0.037  0.063  0.836  1.0
  O  O22  1  0.002  0.281  0.494  1.0
  O  O23  1  0.508  0.770  0.982  1.0
[/CIF]
.