The compound described by Li2CoAlO4 is beta Polonium-derived structured and crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(16), two equivalent O(8), and two equivalent O(9) atoms to form LiO6 octahedra that share corners with three equivalent Co(4)O6 octahedra, corners with three equivalent Al(1)O6 octahedra,  an edgeedge with one Co(4)O6 octahedra,  an edgeedge with one Al(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Al(4)O6 octahedra, and edges with four equivalent Li(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. In the second Li site, Li(2) is bonded to one O(13), one O(2), two equivalent O(10), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Al(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Al(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, and edges with four equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the third Li site, Li(3) is bonded to one O(14), one O(3), two equivalent O(11), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with three equivalent Co(2)O6 octahedra, corners with three equivalent Al(3)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Al(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, edges with two equivalent Al(2)O6 octahedra, and edges with four equivalent Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. In the fourth Li site, Li(4) is bonded to one O(15), one O(4), two equivalent O(12), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with three equivalent Co(3)O6 octahedra, corners with three equivalent Al(4)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra,  an edgeedge with one Al(4)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, edges with two equivalent Al(3)O6 octahedra, and edges with four equivalent Li(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. In the fifth Li site, Li(5) is bonded to one O(10), one O(5), two equivalent O(13), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Co(2)O6 octahedra, corners with three equivalent Al(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Al(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Al(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. In the sixth Li site, Li(6) is bonded to one O(11), one O(6), two equivalent O(14), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Co(3)O6 octahedra, corners with three equivalent Al(2)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra,  an edgeedge with one Al(2)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Al(3)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. In the seventh Li site, Li(7) is bonded to one O(12), one O(7), two equivalent O(15), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Co(4)O6 octahedra, corners with three equivalent Al(3)O6 octahedra,  an edgeedge with one Co(4)O6 octahedra,  an edgeedge with one Al(3)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, edges with two equivalent Al(4)O6 octahedra, and edges with four equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. In the eighth Li site, Li(8) is bonded to one O(8), one O(9), two equivalent O(1), and two equivalent O(16) atoms to form LiO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Al(4)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Al(4)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(13), one O(9), two equivalent O(1), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(8)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-11°. In the second Co site, Co(2) is bonded to one O(10), one O(14), two equivalent O(2), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Li(5)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. In the third Co site, Co(3) is bonded to one O(11), one O(15), two equivalent O(3), and two equivalent O(7) atoms to form CoO6 octahedra that share corners with three equivalent Li(4)O6 octahedra, corners with three equivalent Li(6)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with four equivalent Al(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. In the fourth Co site, Co(4) is bonded to one O(12), one O(16), two equivalent O(4), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(7)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with four equivalent Al(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(5), two equivalent O(13), and two equivalent O(9) atoms to form AlO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(5)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. In the second Al site, Al(2) is bonded to one O(2), one O(6), two equivalent O(10), and two equivalent O(14) atoms to form AlO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(6)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Al(2)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the third Al site, Al(3) is bonded to one O(3), one O(7), two equivalent O(11), and two equivalent O(15) atoms to form AlO6 octahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Li(7)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Al(3)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the fourth Al site, Al(4) is bonded to one O(4), one O(8), two equivalent O(12), and two equivalent O(16) atoms to form AlO6 octahedra that share corners with three equivalent Li(4)O6 octahedra, corners with three equivalent Li(8)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Al(4)O6 octahedra, and edges with four equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(8), two equivalent Co(1), and one Al(1) atom to form OLi3AlCo2 octahedra that share corners with three equivalent O(16)Li3Al2Co octahedra, corners with three equivalent O(5)Li3AlCo2 octahedra,  an edgeedge with one O(16)Li3Al2Co octahedra,  an edgeedge with one O(5)Li3AlCo2 octahedra, edges with two equivalent O(13)Li3Al2Co octahedra, edges with two equivalent O(1)Li3AlCo2 octahedra, edges with two equivalent O(8)Li3AlCo2 octahedra, and edges with four equivalent O(9)Li3Al2Co octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(5), two equivalent Co(2), and one Al(2) atom to form OLi3AlCo2 octahedra that share corners with three equivalent O(13)Li3Al2Co octahedra, corners with three equivalent O(6)Li3AlCo2 octahedra,  an edgeedge with one O(13)Li3Al2Co octahedra,  an edgeedge with one O(6)Li3AlCo2 octahedra, edges with two equivalent O(14)Li3Al2Co octahedra, edges with two equivalent O(2)Li3AlCo2 octahedra, edges with two equivalent O(5)Li3AlCo2 octahedra, and edges with four equivalent O(10)Li3Al2Co octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(6), two equivalent Co(3), and one Al(3) atom to form OLi3AlCo2 octahedra that share corners with three equivalent O(14)Li3Al2Co octahedra, corners with three equivalent O(7)Li3AlCo2 octahedra,  an edgeedge with one O(14)Li3Al2Co octahedra,  an edgeedge with one O(7)Li3AlCo2 octahedra, edges with two equivalent O(15)Li3Al2Co octahedra, edges with two equivalent O(3)Li3AlCo2 octahedra, edges with two equivalent O(6)Li3AlCo2 octahedra, and edges with four equivalent O(11)Li3Al2Co octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fourth O site, O(4) is bonded to one Li(4), two equivalent Li(7), two equivalent Co(4), and one Al(4) atom to form OLi3AlCo2 octahedra that share corners with three equivalent O(15)Li3Al2Co octahedra, corners with three equivalent O(8)Li3AlCo2 octahedra,  an edgeedge with one O(15)Li3Al2Co octahedra,  an edgeedge with one O(8)Li3AlCo2 octahedra, edges with two equivalent O(16)Li3Al2Co octahedra, edges with two equivalent O(4)Li3AlCo2 octahedra, edges with two equivalent O(7)Li3AlCo2 octahedra, and edges with four equivalent O(12)Li3Al2Co octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fifth O site, O(5) is bonded to one Li(5), two equivalent Li(2), two equivalent Co(1), and one Al(1) atom to form OLi3AlCo2 octahedra that share corners with three equivalent O(10)Li3Al2Co octahedra, corners with three equivalent O(1)Li3AlCo2 octahedra,  an edgeedge with one O(10)Li3Al2Co octahedra,  an edgeedge with one O(1)Li3AlCo2 octahedra, edges with two equivalent O(9)Li3Al2Co octahedra, edges with two equivalent O(2)Li3AlCo2 octahedra, edges with two equivalent O(5)Li3AlCo2 octahedra, and edges with four equivalent O(13)Li3Al2Co octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the sixth O site, O(6) is bonded to one Li(6), two equivalent Li(3), two equivalent Co(2), and one Al(2) atom to form OLi3AlCo2 octahedra that share corners with three equivalent O(11)Li3Al2Co octahedra, corners with three equivalent O(2)Li3AlCo2 octahedra,  an edgeedge with one O(11)Li3Al2Co octahedra,  an edgeedge with one O(2)Li3AlCo2 octahedra, edges with two equivalent O(10)Li3Al2Co octahedra, edges with two equivalent O(3)Li3AlCo2 octahedra, edges with two equivalent O(6)Li3AlCo2 octahedra, and edges with four equivalent O(14)Li3Al2Co octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the seventh O site, O(7) is bonded to one Li(7), two equivalent Li(4), two equivalent Co(3), and one Al(3) atom to form OLi3AlCo2 octahedra that share corners with three equivalent O(12)Li3Al2Co octahedra, corners with three equivalent O(3)Li3AlCo2 octahedra,  an edgeedge with one O(12)Li3Al2Co octahedra,  an edgeedge with one O(3)Li3AlCo2 octahedra, edges with two equivalent O(11)Li3Al2Co octahedra, edges with two equivalent O(4)Li3AlCo2 octahedra, edges with two equivalent O(7)Li3AlCo2 octahedra, and edges with four equivalent O(15)Li3Al2Co octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the eighth O site, O(8) is bonded to one Li(8), two equivalent Li(1), two equivalent Co(4), and one Al(4) atom to form OLi3AlCo2 octahedra that share corners with three equivalent O(9)Li3Al2Co octahedra, corners with three equivalent O(4)Li3AlCo2 octahedra,  an edgeedge with one O(9)Li3Al2Co octahedra,  an edgeedge with one O(4)Li3AlCo2 octahedra, edges with two equivalent O(12)Li3Al2Co octahedra, edges with two equivalent O(1)Li3AlCo2 octahedra, edges with two equivalent O(8)Li3AlCo2 octahedra, and edges with four equivalent O(16)Li3Al2Co octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the ninth O site, O(9) is bonded to one Li(8), two equivalent Li(1), one Co(1), and two equivalent Al(1) atoms to form OLi3Al2Co octahedra that share corners with three equivalent O(13)Li3Al2Co octahedra, corners with three equivalent O(8)Li3AlCo2 octahedra,  an edgeedge with one O(13)Li3Al2Co octahedra,  an edgeedge with one O(8)Li3AlCo2 octahedra, edges with two equivalent O(16)Li3Al2Co octahedra, edges with two equivalent O(9)Li3Al2Co octahedra, edges with two equivalent O(5)Li3AlCo2 octahedra, and edges with four equivalent O(1)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the tenth O site, O(10) is bonded to one Li(5), two equivalent Li(2), one Co(2), and two equivalent Al(2) atoms to form OLi3Al2Co octahedra that share corners with three equivalent O(14)Li3Al2Co octahedra, corners with three equivalent O(5)Li3AlCo2 octahedra,  an edgeedge with one O(14)Li3Al2Co octahedra,  an edgeedge with one O(5)Li3AlCo2 octahedra, edges with two equivalent O(10)Li3Al2Co octahedra, edges with two equivalent O(13)Li3Al2Co octahedra, edges with two equivalent O(6)Li3AlCo2 octahedra, and edges with four equivalent O(2)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the eleventh O site, O(11) is bonded to one Li(6), two equivalent Li(3), one Co(3), and two equivalent Al(3) atoms to form OLi3Al2Co octahedra that share corners with three equivalent O(15)Li3Al2Co octahedra, corners with three equivalent O(6)Li3AlCo2 octahedra,  an edgeedge with one O(15)Li3Al2Co octahedra,  an edgeedge with one O(6)Li3AlCo2 octahedra, edges with two equivalent O(11)Li3Al2Co octahedra, edges with two equivalent O(14)Li3Al2Co octahedra, edges with two equivalent O(7)Li3AlCo2 octahedra, and edges with four equivalent O(3)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the twelfth O site, O(12) is bonded to one Li(7), two equivalent Li(4), one Co(4), and two equivalent Al(4) atoms to form OLi3Al2Co octahedra that share corners with three equivalent O(16)Li3Al2Co octahedra, corners with three equivalent O(7)Li3AlCo2 octahedra,  an edgeedge with one O(16)Li3Al2Co octahedra,  an edgeedge with one O(7)Li3AlCo2 octahedra, edges with two equivalent O(12)Li3Al2Co octahedra, edges with two equivalent O(15)Li3Al2Co octahedra, edges with two equivalent O(8)Li3AlCo2 octahedra, and edges with four equivalent O(4)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the thirteenth O site, O(13) is bonded to one Li(2), two equivalent Li(5), one Co(1), and two equivalent Al(1) atoms to form OLi3Al2Co octahedra that share corners with three equivalent O(9)Li3Al2Co octahedra, corners with three equivalent O(2)Li3AlCo2 octahedra,  an edgeedge with one O(9)Li3Al2Co octahedra,  an edgeedge with one O(2)Li3AlCo2 octahedra, edges with two equivalent O(10)Li3Al2Co octahedra, edges with two equivalent O(13)Li3Al2Co octahedra, edges with two equivalent O(1)Li3AlCo2 octahedra, and edges with four equivalent O(5)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fourteenth O site, O(14) is bonded to one Li(3), two equivalent Li(6), one Co(2), and two equivalent Al(2) atoms to form OLi3Al2Co octahedra that share corners with three equivalent O(10)Li3Al2Co octahedra, corners with three equivalent O(3)Li3AlCo2 octahedra,  an edgeedge with one O(10)Li3Al2Co octahedra,  an edgeedge with one O(3)Li3AlCo2 octahedra, edges with two equivalent O(11)Li3Al2Co octahedra, edges with two equivalent O(14)Li3Al2Co octahedra, edges with two equivalent O(2)Li3AlCo2 octahedra, and edges with four equivalent O(6)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fifteenth O site, O(15) is bonded to one Li(4), two equivalent Li(7), one Co(3), and two equivalent Al(3) atoms to form OLi3Al2Co octahedra that share corners with three equivalent O(11)Li3Al2Co octahedra, corners with three equivalent O(4)Li3AlCo2 octahedra,  an edgeedge with one O(11)Li3Al2Co octahedra,  an edgeedge with one O(4)Li3AlCo2 octahedra, edges with two equivalent O(12)Li3Al2Co octahedra, edges with two equivalent O(15)Li3Al2Co octahedra, edges with two equivalent O(3)Li3AlCo2 octahedra, and edges with four equivalent O(7)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the sixteenth O site, O(16) is bonded to one Li(1), two equivalent Li(8), one Co(4), and two equivalent Al(4) atoms to form OLi3Al2Co octahedra that share corners with three equivalent O(12)Li3Al2Co octahedra, corners with three equivalent O(1)Li3AlCo2 octahedra,  an edgeedge with one O(12)Li3Al2Co octahedra,  an edgeedge with one O(1)Li3AlCo2 octahedra, edges with two equivalent O(16)Li3Al2Co octahedra, edges with two equivalent O(9)Li3Al2Co octahedra, edges with two equivalent O(4)Li3AlCo2 octahedra, and edges with four equivalent O(8)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2AlCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.863
_cell_length_b   4.954
_cell_length_c   19.302
_cell_angle_alpha   94.395
_cell_angle_beta   90.209
_cell_angle_gamma   90.598
_symmetry_Int_Tables_number   1
_cell_volume   272.929
_cell_formula_units_Z   4
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  0.995  0.502  1.0
  Li  Li1  1  1.000  0.249  0.755  1.0
  Li  Li2  1  0.499  0.501  0.002  1.0
  Li  Li3  1  0.003  0.747  0.251  1.0
  Li  Li4  1  0.498  0.756  0.749  1.0
  Li  Li5  1  1.000  0.000  0.997  1.0
  Li  Li6  1  0.501  0.249  0.247  1.0
  Li  Li7  1  0.999  0.505  0.497  1.0
  Al  Al8  1  0.499  0.376  0.626  1.0
  Al  Al9  1  1.000  0.626  0.875  1.0
  Al  Al10  1  0.500  0.875  0.124  1.0
  Al  Al11  1  0.001  0.124  0.375  1.0
  Co  Co12  1  0.999  0.876  0.625  1.0
  Co  Co13  1  0.500  0.125  0.875  1.0
  Co  Co14  1  0.000  0.374  0.125  1.0
  Co  Co15  1  0.501  0.624  0.375  1.0
  O  O16  1  0.524  0.675  0.569  1.0
  O  O17  1  0.997  0.938  0.821  1.0
  O  O18  1  0.502  0.178  0.067  1.0
  O  O19  1  0.025  0.424  0.319  1.0
  O  O20  1  0.474  0.075  0.682  1.0
  O  O21  1  0.003  0.312  0.928  1.0
  O  O22  1  0.499  0.572  0.182  1.0
  O  O23  1  0.976  0.825  0.432  1.0
  O  O24  1  0.996  0.193  0.572  1.0
  O  O25  1  0.499  0.447  0.821  1.0
  O  O26  1  0.997  0.704  0.069  1.0
  O  O27  1  0.497  0.942  0.322  1.0
  O  O28  1  0.003  0.559  0.679  1.0
  O  O29  1  0.501  0.804  0.928  1.0
  O  O30  1  0.003  0.045  0.180  1.0
  O  O31  1  0.503  0.307  0.429  1.0
[/CIF]
.
The compound described by Li2CoAlO4 is beta Polonium-derived structured and crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(16), two equivalent O(8), and two equivalent O(9) atoms to form LiO6 octahedra that share corners with three equivalent Co(4)O6 octahedra, corners with three equivalent Al(1)O6 octahedra,  an edgeedge with one Co(4)O6 octahedra,  an edgeedge with one Al(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Al(4)O6 octahedra, and edges with four equivalent Li(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. In the second Li site, Li(2) is bonded to one O(13), one O(2), two equivalent O(10), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Al(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Al(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, and edges with four equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the third Li site, Li(3) is bonded to one O(14), one O(3), two equivalent O(11), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with three equivalent Co(2)O6 octahedra, corners with three equivalent Al(3)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Al(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, edges with two equivalent Al(2)O6 octahedra, and edges with four equivalent Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. In the fourth Li site, Li(4) is bonded to one O(15), one O(4), two equivalent O(12), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with three equivalent Co(3)O6 octahedra, corners with three equivalent Al(4)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra,  an edgeedge with one Al(4)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, edges with two equivalent Al(3)O6 octahedra, and edges with four equivalent Li(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. In the fifth Li site, Li(5) is bonded to one O(10), one O(5), two equivalent O(13), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Co(2)O6 octahedra, corners with three equivalent Al(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Al(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Al(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. In the sixth Li site, Li(6) is bonded to one O(11), one O(6), two equivalent O(14), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Co(3)O6 octahedra, corners with three equivalent Al(2)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra,  an edgeedge with one Al(2)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Al(3)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. In the seventh Li site, Li(7) is bonded to one O(12), one O(7), two equivalent O(15), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Co(4)O6 octahedra, corners with three equivalent Al(3)O6 octahedra,  an edgeedge with one Co(4)O6 octahedra,  an edgeedge with one Al(3)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, edges with two equivalent Al(4)O6 octahedra, and edges with four equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. In the eighth Li site, Li(8) is bonded to one O(8), one O(9), two equivalent O(1), and two equivalent O(16) atoms to form LiO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Al(4)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Al(4)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(13), one O(9), two equivalent O(1), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(8)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-11°. In the second Co site, Co(2) is bonded to one O(10), one O(14), two equivalent O(2), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Li(5)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. In the third Co site, Co(3) is bonded to one O(11), one O(15), two equivalent O(3), and two equivalent O(7) atoms to form CoO6 octahedra that share corners with three equivalent Li(4)O6 octahedra, corners with three equivalent Li(6)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with four equivalent Al(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. In the fourth Co site, Co(4) is bonded to one O(12), one O(16), two equivalent O(4), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(7)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with four equivalent Al(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(5), two equivalent O(13), and two equivalent O(9) atoms to form AlO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(5)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. In the second Al site, Al(2) is bonded to one O(2), one O(6), two equivalent O(10), and two equivalent O(14) atoms to form AlO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(6)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Al(2)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the third Al site, Al(3) is bonded to one O(3), one O(7), two equivalent O(11), and two equivalent O(15) atoms to form AlO6 octahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Li(7)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Al(3)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the fourth Al site, Al(4) is bonded to one O(4), one O(8), two equivalent O(12), and two equivalent O(16) atoms to form AlO6 octahedra that share corners with three equivalent Li(4)O6 octahedra, corners with three equivalent Li(8)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Al(4)O6 octahedra, and edges with four equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(8), two equivalent Co(1), and one Al(1) atom to form OLi3AlCo2 octahedra that share corners with three equivalent O(16)Li3Al2Co octahedra, corners with three equivalent O(5)Li3AlCo2 octahedra,  an edgeedge with one O(16)Li3Al2Co octahedra,  an edgeedge with one O(5)Li3AlCo2 octahedra, edges with two equivalent O(13)Li3Al2Co octahedra, edges with two equivalent O(1)Li3AlCo2 octahedra, edges with two equivalent O(8)Li3AlCo2 octahedra, and edges with four equivalent O(9)Li3Al2Co octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(5), two equivalent Co(2), and one Al(2) atom to form OLi3AlCo2 octahedra that share corners with three equivalent O(13)Li3Al2Co octahedra, corners with three equivalent O(6)Li3AlCo2 octahedra,  an edgeedge with one O(13)Li3Al2Co octahedra,  an edgeedge with one O(6)Li3AlCo2 octahedra, edges with two equivalent O(14)Li3Al2Co octahedra, edges with two equivalent O(2)Li3AlCo2 octahedra, edges with two equivalent O(5)Li3AlCo2 octahedra, and edges with four equivalent O(10)Li3Al2Co octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(6), two equivalent Co(3), and one Al(3) atom to form OLi3AlCo2 octahedra that share corners with three equivalent O(14)Li3Al2Co octahedra, corners with three equivalent O(7)Li3AlCo2 octahedra,  an edgeedge with one O(14)Li3Al2Co octahedra,  an edgeedge with one O(7)Li3AlCo2 octahedra, edges with two equivalent O(15)Li3Al2Co octahedra, edges with two equivalent O(3)Li3AlCo2 octahedra, edges with two equivalent O(6)Li3AlCo2 octahedra, and edges with four equivalent O(11)Li3Al2Co octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fourth O site, O(4) is bonded to one Li(4), two equivalent Li(7), two equivalent Co(4), and one Al(4) atom to form OLi3AlCo2 octahedra that share corners with three equivalent O(15)Li3Al2Co octahedra, corners with three equivalent O(8)Li3AlCo2 octahedra,  an edgeedge with one O(15)Li3Al2Co octahedra,  an edgeedge with one O(8)Li3AlCo2 octahedra, edges with two equivalent O(16)Li3Al2Co octahedra, edges with two equivalent O(4)Li3AlCo2 octahedra, edges with two equivalent O(7)Li3AlCo2 octahedra, and edges with four equivalent O(12)Li3Al2Co octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fifth O site, O(5) is bonded to one Li(5), two equivalent Li(2), two equivalent Co(1), and one Al(1) atom to form OLi3AlCo2 octahedra that share corners with three equivalent O(10)Li3Al2Co octahedra, corners with three equivalent O(1)Li3AlCo2 octahedra,  an edgeedge with one O(10)Li3Al2Co octahedra,  an edgeedge with one O(1)Li3AlCo2 octahedra, edges with two equivalent O(9)Li3Al2Co octahedra, edges with two equivalent O(2)Li3AlCo2 octahedra, edges with two equivalent O(5)Li3AlCo2 octahedra, and edges with four equivalent O(13)Li3Al2Co octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the sixth O site, O(6) is bonded to one Li(6), two equivalent Li(3), two equivalent Co(2), and one Al(2) atom to form OLi3AlCo2 octahedra that share corners with three equivalent O(11)Li3Al2Co octahedra, corners with three equivalent O(2)Li3AlCo2 octahedra,  an edgeedge with one O(11)Li3Al2Co octahedra,  an edgeedge with one O(2)Li3AlCo2 octahedra, edges with two equivalent O(10)Li3Al2Co octahedra, edges with two equivalent O(3)Li3AlCo2 octahedra, edges with two equivalent O(6)Li3AlCo2 octahedra, and edges with four equivalent O(14)Li3Al2Co octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the seventh O site, O(7) is bonded to one Li(7), two equivalent Li(4), two equivalent Co(3), and one Al(3) atom to form OLi3AlCo2 octahedra that share corners with three equivalent O(12)Li3Al2Co octahedra, corners with three equivalent O(3)Li3AlCo2 octahedra,  an edgeedge with one O(12)Li3Al2Co octahedra,  an edgeedge with one O(3)Li3AlCo2 octahedra, edges with two equivalent O(11)Li3Al2Co octahedra, edges with two equivalent O(4)Li3AlCo2 octahedra, edges with two equivalent O(7)Li3AlCo2 octahedra, and edges with four equivalent O(15)Li3Al2Co octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the eighth O site, O(8) is bonded to one Li(8), two equivalent Li(1), two equivalent Co(4), and one Al(4) atom to form OLi3AlCo2 octahedra that share corners with three equivalent O(9)Li3Al2Co octahedra, corners with three equivalent O(4)Li3AlCo2 octahedra,  an edgeedge with one O(9)Li3Al2Co octahedra,  an edgeedge with one O(4)Li3AlCo2 octahedra, edges with two equivalent O(12)Li3Al2Co octahedra, edges with two equivalent O(1)Li3AlCo2 octahedra, edges with two equivalent O(8)Li3AlCo2 octahedra, and edges with four equivalent O(16)Li3Al2Co octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the ninth O site, O(9) is bonded to one Li(8), two equivalent Li(1), one Co(1), and two equivalent Al(1) atoms to form OLi3Al2Co octahedra that share corners with three equivalent O(13)Li3Al2Co octahedra, corners with three equivalent O(8)Li3AlCo2 octahedra,  an edgeedge with one O(13)Li3Al2Co octahedra,  an edgeedge with one O(8)Li3AlCo2 octahedra, edges with two equivalent O(16)Li3Al2Co octahedra, edges with two equivalent O(9)Li3Al2Co octahedra, edges with two equivalent O(5)Li3AlCo2 octahedra, and edges with four equivalent O(1)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the tenth O site, O(10) is bonded to one Li(5), two equivalent Li(2), one Co(2), and two equivalent Al(2) atoms to form OLi3Al2Co octahedra that share corners with three equivalent O(14)Li3Al2Co octahedra, corners with three equivalent O(5)Li3AlCo2 octahedra,  an edgeedge with one O(14)Li3Al2Co octahedra,  an edgeedge with one O(5)Li3AlCo2 octahedra, edges with two equivalent O(10)Li3Al2Co octahedra, edges with two equivalent O(13)Li3Al2Co octahedra, edges with two equivalent O(6)Li3AlCo2 octahedra, and edges with four equivalent O(2)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the eleventh O site, O(11) is bonded to one Li(6), two equivalent Li(3), one Co(3), and two equivalent Al(3) atoms to form OLi3Al2Co octahedra that share corners with three equivalent O(15)Li3Al2Co octahedra, corners with three equivalent O(6)Li3AlCo2 octahedra,  an edgeedge with one O(15)Li3Al2Co octahedra,  an edgeedge with one O(6)Li3AlCo2 octahedra, edges with two equivalent O(11)Li3Al2Co octahedra, edges with two equivalent O(14)Li3Al2Co octahedra, edges with two equivalent O(7)Li3AlCo2 octahedra, and edges with four equivalent O(3)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the twelfth O site, O(12) is bonded to one Li(7), two equivalent Li(4), one Co(4), and two equivalent Al(4) atoms to form OLi3Al2Co octahedra that share corners with three equivalent O(16)Li3Al2Co octahedra, corners with three equivalent O(7)Li3AlCo2 octahedra,  an edgeedge with one O(16)Li3Al2Co octahedra,  an edgeedge with one O(7)Li3AlCo2 octahedra, edges with two equivalent O(12)Li3Al2Co octahedra, edges with two equivalent O(15)Li3Al2Co octahedra, edges with two equivalent O(8)Li3AlCo2 octahedra, and edges with four equivalent O(4)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the thirteenth O site, O(13) is bonded to one Li(2), two equivalent Li(5), one Co(1), and two equivalent Al(1) atoms to form OLi3Al2Co octahedra that share corners with three equivalent O(9)Li3Al2Co octahedra, corners with three equivalent O(2)Li3AlCo2 octahedra,  an edgeedge with one O(9)Li3Al2Co octahedra,  an edgeedge with one O(2)Li3AlCo2 octahedra, edges with two equivalent O(10)Li3Al2Co octahedra, edges with two equivalent O(13)Li3Al2Co octahedra, edges with two equivalent O(1)Li3AlCo2 octahedra, and edges with four equivalent O(5)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fourteenth O site, O(14) is bonded to one Li(3), two equivalent Li(6), one Co(2), and two equivalent Al(2) atoms to form OLi3Al2Co octahedra that share corners with three equivalent O(10)Li3Al2Co octahedra, corners with three equivalent O(3)Li3AlCo2 octahedra,  an edgeedge with one O(10)Li3Al2Co octahedra,  an edgeedge with one O(3)Li3AlCo2 octahedra, edges with two equivalent O(11)Li3Al2Co octahedra, edges with two equivalent O(14)Li3Al2Co octahedra, edges with two equivalent O(2)Li3AlCo2 octahedra, and edges with four equivalent O(6)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fifteenth O site, O(15) is bonded to one Li(4), two equivalent Li(7), one Co(3), and two equivalent Al(3) atoms to form OLi3Al2Co octahedra that share corners with three equivalent O(11)Li3Al2Co octahedra, corners with three equivalent O(4)Li3AlCo2 octahedra,  an edgeedge with one O(11)Li3Al2Co octahedra,  an edgeedge with one O(4)Li3AlCo2 octahedra, edges with two equivalent O(12)Li3Al2Co octahedra, edges with two equivalent O(15)Li3Al2Co octahedra, edges with two equivalent O(3)Li3AlCo2 octahedra, and edges with four equivalent O(7)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the sixteenth O site, O(16) is bonded to one Li(1), two equivalent Li(8), one Co(4), and two equivalent Al(4) atoms to form OLi3Al2Co octahedra that share corners with three equivalent O(12)Li3Al2Co octahedra, corners with three equivalent O(1)Li3AlCo2 octahedra,  an edgeedge with one O(12)Li3Al2Co octahedra,  an edgeedge with one O(1)Li3AlCo2 octahedra, edges with two equivalent O(16)Li3Al2Co octahedra, edges with two equivalent O(9)Li3Al2Co octahedra, edges with two equivalent O(4)Li3AlCo2 octahedra, and edges with four equivalent O(8)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2AlCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.863
_cell_length_b   4.954
_cell_length_c   19.302
_cell_angle_alpha   94.395
_cell_angle_beta   90.209
_cell_angle_gamma   90.598
_symmetry_Int_Tables_number   1
_cell_volume   272.929
_cell_formula_units_Z   4
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  0.995  0.502  1.0
  Li  Li1  1  1.000  0.249  0.755  1.0
  Li  Li2  1  0.499  0.501  0.002  1.0
  Li  Li3  1  0.003  0.747  0.251  1.0
  Li  Li4  1  0.498  0.756  0.749  1.0
  Li  Li5  1  1.000  0.000  0.997  1.0
  Li  Li6  1  0.501  0.249  0.247  1.0
  Li  Li7  1  0.999  0.505  0.497  1.0
  Al  Al8  1  0.499  0.376  0.626  1.0
  Al  Al9  1  1.000  0.626  0.875  1.0
  Al  Al10  1  0.500  0.875  0.124  1.0
  Al  Al11  1  0.001  0.124  0.375  1.0
  Co  Co12  1  0.999  0.876  0.625  1.0
  Co  Co13  1  0.500  0.125  0.875  1.0
  Co  Co14  1  0.000  0.374  0.125  1.0
  Co  Co15  1  0.501  0.624  0.375  1.0
  O  O16  1  0.524  0.675  0.569  1.0
  O  O17  1  0.997  0.938  0.821  1.0
  O  O18  1  0.502  0.178  0.067  1.0
  O  O19  1  0.025  0.424  0.319  1.0
  O  O20  1  0.474  0.075  0.682  1.0
  O  O21  1  0.003  0.312  0.928  1.0
  O  O22  1  0.499  0.572  0.182  1.0
  O  O23  1  0.976  0.825  0.432  1.0
  O  O24  1  0.996  0.193  0.572  1.0
  O  O25  1  0.499  0.447  0.821  1.0
  O  O26  1  0.997  0.704  0.069  1.0
  O  O27  1  0.497  0.942  0.322  1.0
  O  O28  1  0.003  0.559  0.679  1.0
  O  O29  1  0.501  0.804  0.928  1.0
  O  O30  1  0.003  0.045  0.180  1.0
  O  O31  1  0.503  0.307  0.429  1.0
[/CIF]
.