The structure 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(13), two equivalent O(5), and two equivalent O(9) atoms to form LiO6 octahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Al(4)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with three equivalent Co(3)O6 octahedra, and edges with three equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. In the second Li site, Li(2) is bonded to one O(14), one O(2), two equivalent O(10), and two equivalent O(6) atoms to form LiO6 octahedra that share  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one Al(1)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Al(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with three equivalent Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. In the third Li site, Li(3) is bonded to one O(15), one O(3), two equivalent O(11), and two equivalent O(7) atoms to form LiO6 octahedra that share  a cornercorner with one Co(4)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Al(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with three equivalent Co(2)O6 octahedra, and edges with three equivalent Al(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-11°. In the fourth Li site, Li(4) is bonded to one O(16), one O(4), two equivalent O(12), and two equivalent O(8) atoms to form LiO6 octahedra that share  a cornercorner with one Co(3)O6 octahedra,  a cornercorner with one Al(3)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, corners with two equivalent Al(4)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with three equivalent Co(4)O6 octahedra, and edges with three equivalent Al(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. In the fifth Li site, Li(5) is bonded to one O(12), one O(5), two equivalent O(1), and two equivalent O(16) atoms to form LiO6 octahedra that share  a cornercorner with one Co(4)O6 octahedra,  a cornercorner with one Al(1)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, corners with two equivalent Al(4)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 three equivalent Co(3)O6 octahedra, and edges with three equivalent Al(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the sixth Li site, Li(6) is bonded to one O(6), one O(9), two equivalent O(13), and two equivalent O(2) atoms to form LiO6 octahedra that share  a cornercorner with one Co(3)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with three equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. In the seventh Li site, Li(7) is bonded to one O(10), one O(7), two equivalent O(14), and two equivalent O(3) atoms to form LiO6 octahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Al(3)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Al(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with three equivalent Co(2)O6 octahedra, and edges with three equivalent Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. In the eighth Li site, Li(8) is bonded to one O(11), one O(8), two equivalent O(15), and two equivalent O(4) atoms to form LiO6 octahedra that share  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one Al(4)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, corners with two equivalent Al(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with three equivalent Co(4)O6 octahedra, and edges with three equivalent Al(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(10), one O(13), two equivalent O(2), and two equivalent O(6) atoms to form CoO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(7)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, edges with two equivalent Al(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. In the second Co site, Co(2) is bonded to one O(11), one O(14), two equivalent O(3), and two equivalent O(7) atoms to form CoO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(8)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Al(2)O6 octahedra, edges with two equivalent Al(3)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Li(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the third Co site, Co(3) is bonded to one O(16), one O(9), two equivalent O(1), and two equivalent O(5) atoms to form CoO6 octahedra that share  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Li(6)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, edges with two equivalent Al(4)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. In the fourth Co site, Co(4) is bonded to one O(12), one O(15), two equivalent O(4), and two equivalent O(8) atoms to form CoO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(5)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, edges with two equivalent Al(3)O6 octahedra, edges with two equivalent Al(4)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and edges with three equivalent Li(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(2), one O(5), two equivalent O(13), and two equivalent O(9) atoms to form AlO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(5)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the second Al site, Al(2) is bonded to one O(3), one O(6), two equivalent O(10), and two equivalent O(14) atoms to form AlO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(6)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Al(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Li(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the third Al site, Al(3) is bonded to one O(4), one O(7), two equivalent O(11), and two equivalent O(15) atoms to form AlO6 octahedra that share  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Li(7)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, edges with two equivalent Al(3)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Li(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the fourth Al site, Al(4) is bonded to one O(1), one O(8), two equivalent O(12), and two equivalent O(16) atoms to form AlO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(8)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, edges with two equivalent Al(4)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and edges with three equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(5), two equivalent Co(3), and one Al(4) atom to form OLi3AlCo2 octahedra that share  a cornercorner with one O(13)Li3Al2Co octahedra,  a cornercorner with one O(8)Li3AlCo2 octahedra, corners with two equivalent O(16)Li3Al2Co octahedra, corners with two equivalent O(5)Li3AlCo2 octahedra, edges with two equivalent O(12)Li3Al2Co octahedra, edges with two equivalent O(9)Li3Al2Co octahedra, edges with two equivalent O(1)Li3AlCo2 octahedra, edges with three equivalent O(16)Li3Al2Co octahedra, and edges with three equivalent O(5)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(6), two equivalent Co(1), and one Al(1) atom to form OLi3AlCo2 octahedra that share  a cornercorner with one O(14)Li3Al2Co octahedra,  a cornercorner with one O(5)Li3AlCo2 octahedra, corners with two equivalent O(13)Li3Al2Co octahedra, corners with two equivalent O(6)Li3AlCo2 octahedra, edges with two equivalent O(10)Li3Al2Co octahedra, edges with two equivalent O(9)Li3Al2Co octahedra, edges with two equivalent O(2)Li3AlCo2 octahedra, edges with three equivalent O(13)Li3Al2Co octahedra, and edges with three equivalent O(6)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(7), two equivalent Co(2), and one Al(2) atom to form OLi3AlCo2 octahedra that share  a cornercorner with one O(15)Li3Al2Co octahedra,  a cornercorner with one O(6)Li3AlCo2 octahedra, corners with two equivalent O(14)Li3Al2Co octahedra, corners with two equivalent O(7)Li3AlCo2 octahedra, edges with two equivalent O(10)Li3Al2Co octahedra, edges with two equivalent O(11)Li3Al2Co octahedra, edges with two equivalent O(3)Li3AlCo2 octahedra, edges with three equivalent O(14)Li3Al2Co octahedra, and edges with three equivalent O(7)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fourth O site, O(4) is bonded to one Li(4), two equivalent Li(8), two equivalent Co(4), and one Al(3) atom to form OLi3AlCo2 octahedra that share  a cornercorner with one O(16)Li3Al2Co octahedra,  a cornercorner with one O(7)Li3AlCo2 octahedra, corners with two equivalent O(15)Li3Al2Co octahedra, corners with two equivalent O(8)Li3AlCo2 octahedra, edges with two equivalent O(11)Li3Al2Co octahedra, edges with two equivalent O(12)Li3Al2Co octahedra, edges with two equivalent O(4)Li3AlCo2 octahedra, edges with three equivalent O(15)Li3Al2Co octahedra, and edges with three equivalent O(8)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the fifth O site, O(5) is bonded to one Li(5), two equivalent Li(1), two equivalent Co(3), and one Al(1) atom to form OLi3AlCo2 octahedra that share  a cornercorner with one O(12)Li3Al2Co octahedra,  a cornercorner with one O(2)Li3AlCo2 octahedra, corners with two equivalent O(9)Li3Al2Co octahedra, corners with two equivalent O(1)Li3AlCo2 octahedra, edges with two equivalent O(13)Li3Al2Co octahedra, edges with two equivalent O(16)Li3Al2Co octahedra, edges with two equivalent O(5)Li3AlCo2 octahedra, edges with three equivalent O(9)Li3Al2Co octahedra, and edges with three equivalent O(1)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the sixth O site, O(6) is bonded to one Li(6), two equivalent Li(2), two equivalent Co(1), and one Al(2) atom to form OLi3AlCo2 octahedra that share  a cornercorner with one O(9)Li3Al2Co octahedra,  a cornercorner with one O(3)Li3AlCo2 octahedra, corners with two equivalent O(10)Li3Al2Co octahedra, corners with two equivalent O(2)Li3AlCo2 octahedra, edges with two equivalent O(13)Li3Al2Co octahedra, edges with two equivalent O(14)Li3Al2Co octahedra, edges with two equivalent O(6)Li3AlCo2 octahedra, edges with three equivalent O(10)Li3Al2Co octahedra, and edges with three equivalent O(2)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the seventh O site, O(7) is bonded to one Li(7), two equivalent Li(3), two equivalent Co(2), and one Al(3) atom to form OLi3AlCo2 octahedra that share  a cornercorner with one O(10)Li3Al2Co octahedra,  a cornercorner with one O(4)Li3AlCo2 octahedra, corners with two equivalent O(11)Li3Al2Co octahedra, corners with two equivalent O(3)Li3AlCo2 octahedra, edges with two equivalent O(14)Li3Al2Co octahedra, edges with two equivalent O(15)Li3Al2Co octahedra, edges with two equivalent O(7)Li3AlCo2 octahedra, edges with three equivalent O(11)Li3Al2Co octahedra, and edges with three equivalent O(3)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the eighth O site, O(8) is bonded to one Li(8), two equivalent Li(4), two equivalent Co(4), and one Al(4) atom to form OLi3AlCo2 octahedra that share  a cornercorner with one O(11)Li3Al2Co octahedra,  a cornercorner with one O(1)Li3AlCo2 octahedra, corners with two equivalent O(12)Li3Al2Co octahedra, corners with two equivalent O(4)Li3AlCo2 octahedra, edges with two equivalent O(15)Li3Al2Co octahedra, edges with two equivalent O(16)Li3Al2Co octahedra, edges with two equivalent O(8)Li3AlCo2 octahedra, edges with three equivalent O(12)Li3Al2Co octahedra, and edges with three equivalent O(4)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the ninth O site, O(9) is bonded to one Li(6), two equivalent Li(1), one Co(3), and two equivalent Al(1) atoms to form OLi3Al2Co octahedra that share  a cornercorner with one O(16)Li3Al2Co octahedra,  a cornercorner with one O(6)Li3AlCo2 octahedra, corners with two equivalent O(13)Li3Al2Co octahedra, corners with two equivalent O(5)Li3AlCo2 octahedra, edges with two equivalent O(9)Li3Al2Co octahedra, edges with two equivalent O(1)Li3AlCo2 octahedra, edges with two equivalent O(2)Li3AlCo2 octahedra, edges with three equivalent O(13)Li3Al2Co octahedra, and edges with three equivalent O(5)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the tenth O site, O(10) is bonded to one Li(7), two equivalent Li(2), one Co(1), and two equivalent Al(2) atoms to form OLi3Al2Co octahedra that share  a cornercorner with one O(13)Li3Al2Co octahedra,  a cornercorner with one O(7)Li3AlCo2 octahedra, corners with two equivalent O(14)Li3Al2Co octahedra, corners with two equivalent O(6)Li3AlCo2 octahedra, edges with two equivalent O(10)Li3Al2Co octahedra, edges with two equivalent O(2)Li3AlCo2 octahedra, edges with two equivalent O(3)Li3AlCo2 octahedra, edges with three equivalent O(14)Li3Al2Co octahedra, and edges with three equivalent O(6)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the eleventh O site, O(11) is bonded to one Li(8), two equivalent Li(3), one Co(2), and two equivalent Al(3) atoms to form OLi3Al2Co octahedra that share  a cornercorner with one O(14)Li3Al2Co octahedra,  a cornercorner with one O(8)Li3AlCo2 octahedra, corners with two equivalent O(15)Li3Al2Co octahedra, corners with two equivalent O(7)Li3AlCo2 octahedra, edges with two equivalent O(11)Li3Al2Co octahedra, edges with two equivalent O(3)Li3AlCo2 octahedra, edges with two equivalent O(4)Li3AlCo2 octahedra, edges with three equivalent O(15)Li3Al2Co octahedra, and edges with three equivalent O(7)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the twelfth O site, O(12) is bonded to one Li(5), two equivalent Li(4), one Co(4), and two equivalent Al(4) atoms to form OLi3Al2Co octahedra that share  a cornercorner with one O(15)Li3Al2Co octahedra,  a cornercorner with one O(5)Li3AlCo2 octahedra, corners with two equivalent O(16)Li3Al2Co octahedra, corners with two equivalent O(8)Li3AlCo2 octahedra, edges with two equivalent O(12)Li3Al2Co octahedra, edges with two equivalent O(1)Li3AlCo2 octahedra, edges with two equivalent O(4)Li3AlCo2 octahedra, edges with three equivalent O(16)Li3Al2Co octahedra, and edges with three equivalent O(8)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the thirteenth O site, O(13) is bonded to one Li(1), two equivalent Li(6), one Co(1), and two equivalent Al(1) atoms to form OLi3Al2Co octahedra that share  a cornercorner with one O(10)Li3Al2Co octahedra,  a cornercorner with one O(1)Li3AlCo2 octahedra, corners with two equivalent O(9)Li3Al2Co octahedra, corners with two equivalent O(2)Li3AlCo2 octahedra, edges with two equivalent O(13)Li3Al2Co octahedra, edges with two equivalent O(5)Li3AlCo2 octahedra, edges with two equivalent O(6)Li3AlCo2 octahedra, edges with three equivalent O(9)Li3Al2Co octahedra, and edges with three equivalent O(2)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the fourteenth O site, O(14) is bonded to one Li(2), two equivalent Li(7), one Co(2), and two equivalent Al(2) atoms to form OLi3Al2Co octahedra that share  a cornercorner with one O(11)Li3Al2Co octahedra,  a cornercorner with one O(2)Li3AlCo2 octahedra, corners with two equivalent O(10)Li3Al2Co octahedra, corners with two equivalent O(3)Li3AlCo2 octahedra, edges with two equivalent O(14)Li3Al2Co octahedra, edges with two equivalent O(6)Li3AlCo2 octahedra, edges with two equivalent O(7)Li3AlCo2 octahedra, edges with three equivalent O(10)Li3Al2Co octahedra, and edges with three equivalent O(3)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fifteenth O site, O(15) is bonded to one Li(3), two equivalent Li(8), one Co(4), and two equivalent Al(3) atoms to form OLi3Al2Co octahedra that share  a cornercorner with one O(12)Li3Al2Co octahedra,  a cornercorner with one O(3)Li3AlCo2 octahedra, corners with two equivalent O(11)Li3Al2Co octahedra, corners with two equivalent O(4)Li3AlCo2 octahedra, edges with two equivalent O(15)Li3Al2Co octahedra, edges with two equivalent O(7)Li3AlCo2 octahedra, edges with two equivalent O(8)Li3AlCo2 octahedra, edges with three equivalent O(11)Li3Al2Co octahedra, and edges with three equivalent O(4)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the sixteenth O site, O(16) is bonded to one Li(4), two equivalent Li(5), one Co(3), and two equivalent Al(4) atoms to form OLi3Al2Co octahedra that share  a cornercorner with one O(9)Li3Al2Co octahedra,  a cornercorner with one O(4)Li3AlCo2 octahedra, corners with two equivalent O(12)Li3Al2Co octahedra, corners with two equivalent O(1)Li3AlCo2 octahedra, edges with two equivalent O(16)Li3Al2Co octahedra, edges with two equivalent O(5)Li3AlCo2 octahedra, edges with two equivalent O(8)Li3AlCo2 octahedra, edges with three equivalent O(12)Li3Al2Co octahedra, and edges with three equivalent O(1)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2AlCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.852
_cell_length_b   4.983
_cell_length_c   5.074
_cell_angle_alpha   99.279
_cell_angle_beta   105.896
_cell_angle_gamma   90.507
_symmetry_Int_Tables_number   1
_cell_volume   68.332
_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
  Al  Al0  1  0.750  0.250  0.500  1.0
  Co  Co1  1  0.250  0.750  0.500  1.0
  Li  Li2  1  0.505  0.503  0.010  1.0
  Li  Li3  1  0.995  0.998  0.991  1.0
  O  O4  1  0.632  0.891  0.277  1.0
  O  O5  1  0.868  0.609  0.723  1.0
  O  O6  1  0.144  0.373  0.284  1.0
  O  O7  1  0.355  0.127  0.716  1.0
[/CIF]
.
The structure 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(13), two equivalent O(5), and two equivalent O(9) atoms to form LiO6 octahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Al(4)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with three equivalent Co(3)O6 octahedra, and edges with three equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. In the second Li site, Li(2) is bonded to one O(14), one O(2), two equivalent O(10), and two equivalent O(6) atoms to form LiO6 octahedra that share  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one Al(1)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Al(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with three equivalent Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. In the third Li site, Li(3) is bonded to one O(15), one O(3), two equivalent O(11), and two equivalent O(7) atoms to form LiO6 octahedra that share  a cornercorner with one Co(4)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Al(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with three equivalent Co(2)O6 octahedra, and edges with three equivalent Al(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-11°. In the fourth Li site, Li(4) is bonded to one O(16), one O(4), two equivalent O(12), and two equivalent O(8) atoms to form LiO6 octahedra that share  a cornercorner with one Co(3)O6 octahedra,  a cornercorner with one Al(3)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, corners with two equivalent Al(4)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with three equivalent Co(4)O6 octahedra, and edges with three equivalent Al(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. In the fifth Li site, Li(5) is bonded to one O(12), one O(5), two equivalent O(1), and two equivalent O(16) atoms to form LiO6 octahedra that share  a cornercorner with one Co(4)O6 octahedra,  a cornercorner with one Al(1)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, corners with two equivalent Al(4)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 three equivalent Co(3)O6 octahedra, and edges with three equivalent Al(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the sixth Li site, Li(6) is bonded to one O(6), one O(9), two equivalent O(13), and two equivalent O(2) atoms to form LiO6 octahedra that share  a cornercorner with one Co(3)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with three equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. In the seventh Li site, Li(7) is bonded to one O(10), one O(7), two equivalent O(14), and two equivalent O(3) atoms to form LiO6 octahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Al(3)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Al(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with three equivalent Co(2)O6 octahedra, and edges with three equivalent Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. In the eighth Li site, Li(8) is bonded to one O(11), one O(8), two equivalent O(15), and two equivalent O(4) atoms to form LiO6 octahedra that share  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one Al(4)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, corners with two equivalent Al(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with three equivalent Co(4)O6 octahedra, and edges with three equivalent Al(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(10), one O(13), two equivalent O(2), and two equivalent O(6) atoms to form CoO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(7)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, edges with two equivalent Al(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. In the second Co site, Co(2) is bonded to one O(11), one O(14), two equivalent O(3), and two equivalent O(7) atoms to form CoO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(8)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Al(2)O6 octahedra, edges with two equivalent Al(3)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Li(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the third Co site, Co(3) is bonded to one O(16), one O(9), two equivalent O(1), and two equivalent O(5) atoms to form CoO6 octahedra that share  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Li(6)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, edges with two equivalent Al(4)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. In the fourth Co site, Co(4) is bonded to one O(12), one O(15), two equivalent O(4), and two equivalent O(8) atoms to form CoO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(5)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, edges with two equivalent Al(3)O6 octahedra, edges with two equivalent Al(4)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and edges with three equivalent Li(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(2), one O(5), two equivalent O(13), and two equivalent O(9) atoms to form AlO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(5)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the second Al site, Al(2) is bonded to one O(3), one O(6), two equivalent O(10), and two equivalent O(14) atoms to form AlO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(6)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Al(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Li(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the third Al site, Al(3) is bonded to one O(4), one O(7), two equivalent O(11), and two equivalent O(15) atoms to form AlO6 octahedra that share  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Li(7)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, edges with two equivalent Al(3)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Li(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the fourth Al site, Al(4) is bonded to one O(1), one O(8), two equivalent O(12), and two equivalent O(16) atoms to form AlO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(8)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, edges with two equivalent Al(4)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and edges with three equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(5), two equivalent Co(3), and one Al(4) atom to form OLi3AlCo2 octahedra that share  a cornercorner with one O(13)Li3Al2Co octahedra,  a cornercorner with one O(8)Li3AlCo2 octahedra, corners with two equivalent O(16)Li3Al2Co octahedra, corners with two equivalent O(5)Li3AlCo2 octahedra, edges with two equivalent O(12)Li3Al2Co octahedra, edges with two equivalent O(9)Li3Al2Co octahedra, edges with two equivalent O(1)Li3AlCo2 octahedra, edges with three equivalent O(16)Li3Al2Co octahedra, and edges with three equivalent O(5)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(6), two equivalent Co(1), and one Al(1) atom to form OLi3AlCo2 octahedra that share  a cornercorner with one O(14)Li3Al2Co octahedra,  a cornercorner with one O(5)Li3AlCo2 octahedra, corners with two equivalent O(13)Li3Al2Co octahedra, corners with two equivalent O(6)Li3AlCo2 octahedra, edges with two equivalent O(10)Li3Al2Co octahedra, edges with two equivalent O(9)Li3Al2Co octahedra, edges with two equivalent O(2)Li3AlCo2 octahedra, edges with three equivalent O(13)Li3Al2Co octahedra, and edges with three equivalent O(6)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(7), two equivalent Co(2), and one Al(2) atom to form OLi3AlCo2 octahedra that share  a cornercorner with one O(15)Li3Al2Co octahedra,  a cornercorner with one O(6)Li3AlCo2 octahedra, corners with two equivalent O(14)Li3Al2Co octahedra, corners with two equivalent O(7)Li3AlCo2 octahedra, edges with two equivalent O(10)Li3Al2Co octahedra, edges with two equivalent O(11)Li3Al2Co octahedra, edges with two equivalent O(3)Li3AlCo2 octahedra, edges with three equivalent O(14)Li3Al2Co octahedra, and edges with three equivalent O(7)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fourth O site, O(4) is bonded to one Li(4), two equivalent Li(8), two equivalent Co(4), and one Al(3) atom to form OLi3AlCo2 octahedra that share  a cornercorner with one O(16)Li3Al2Co octahedra,  a cornercorner with one O(7)Li3AlCo2 octahedra, corners with two equivalent O(15)Li3Al2Co octahedra, corners with two equivalent O(8)Li3AlCo2 octahedra, edges with two equivalent O(11)Li3Al2Co octahedra, edges with two equivalent O(12)Li3Al2Co octahedra, edges with two equivalent O(4)Li3AlCo2 octahedra, edges with three equivalent O(15)Li3Al2Co octahedra, and edges with three equivalent O(8)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the fifth O site, O(5) is bonded to one Li(5), two equivalent Li(1), two equivalent Co(3), and one Al(1) atom to form OLi3AlCo2 octahedra that share  a cornercorner with one O(12)Li3Al2Co octahedra,  a cornercorner with one O(2)Li3AlCo2 octahedra, corners with two equivalent O(9)Li3Al2Co octahedra, corners with two equivalent O(1)Li3AlCo2 octahedra, edges with two equivalent O(13)Li3Al2Co octahedra, edges with two equivalent O(16)Li3Al2Co octahedra, edges with two equivalent O(5)Li3AlCo2 octahedra, edges with three equivalent O(9)Li3Al2Co octahedra, and edges with three equivalent O(1)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the sixth O site, O(6) is bonded to one Li(6), two equivalent Li(2), two equivalent Co(1), and one Al(2) atom to form OLi3AlCo2 octahedra that share  a cornercorner with one O(9)Li3Al2Co octahedra,  a cornercorner with one O(3)Li3AlCo2 octahedra, corners with two equivalent O(10)Li3Al2Co octahedra, corners with two equivalent O(2)Li3AlCo2 octahedra, edges with two equivalent O(13)Li3Al2Co octahedra, edges with two equivalent O(14)Li3Al2Co octahedra, edges with two equivalent O(6)Li3AlCo2 octahedra, edges with three equivalent O(10)Li3Al2Co octahedra, and edges with three equivalent O(2)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the seventh O site, O(7) is bonded to one Li(7), two equivalent Li(3), two equivalent Co(2), and one Al(3) atom to form OLi3AlCo2 octahedra that share  a cornercorner with one O(10)Li3Al2Co octahedra,  a cornercorner with one O(4)Li3AlCo2 octahedra, corners with two equivalent O(11)Li3Al2Co octahedra, corners with two equivalent O(3)Li3AlCo2 octahedra, edges with two equivalent O(14)Li3Al2Co octahedra, edges with two equivalent O(15)Li3Al2Co octahedra, edges with two equivalent O(7)Li3AlCo2 octahedra, edges with three equivalent O(11)Li3Al2Co octahedra, and edges with three equivalent O(3)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the eighth O site, O(8) is bonded to one Li(8), two equivalent Li(4), two equivalent Co(4), and one Al(4) atom to form OLi3AlCo2 octahedra that share  a cornercorner with one O(11)Li3Al2Co octahedra,  a cornercorner with one O(1)Li3AlCo2 octahedra, corners with two equivalent O(12)Li3Al2Co octahedra, corners with two equivalent O(4)Li3AlCo2 octahedra, edges with two equivalent O(15)Li3Al2Co octahedra, edges with two equivalent O(16)Li3Al2Co octahedra, edges with two equivalent O(8)Li3AlCo2 octahedra, edges with three equivalent O(12)Li3Al2Co octahedra, and edges with three equivalent O(4)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the ninth O site, O(9) is bonded to one Li(6), two equivalent Li(1), one Co(3), and two equivalent Al(1) atoms to form OLi3Al2Co octahedra that share  a cornercorner with one O(16)Li3Al2Co octahedra,  a cornercorner with one O(6)Li3AlCo2 octahedra, corners with two equivalent O(13)Li3Al2Co octahedra, corners with two equivalent O(5)Li3AlCo2 octahedra, edges with two equivalent O(9)Li3Al2Co octahedra, edges with two equivalent O(1)Li3AlCo2 octahedra, edges with two equivalent O(2)Li3AlCo2 octahedra, edges with three equivalent O(13)Li3Al2Co octahedra, and edges with three equivalent O(5)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the tenth O site, O(10) is bonded to one Li(7), two equivalent Li(2), one Co(1), and two equivalent Al(2) atoms to form OLi3Al2Co octahedra that share  a cornercorner with one O(13)Li3Al2Co octahedra,  a cornercorner with one O(7)Li3AlCo2 octahedra, corners with two equivalent O(14)Li3Al2Co octahedra, corners with two equivalent O(6)Li3AlCo2 octahedra, edges with two equivalent O(10)Li3Al2Co octahedra, edges with two equivalent O(2)Li3AlCo2 octahedra, edges with two equivalent O(3)Li3AlCo2 octahedra, edges with three equivalent O(14)Li3Al2Co octahedra, and edges with three equivalent O(6)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the eleventh O site, O(11) is bonded to one Li(8), two equivalent Li(3), one Co(2), and two equivalent Al(3) atoms to form OLi3Al2Co octahedra that share  a cornercorner with one O(14)Li3Al2Co octahedra,  a cornercorner with one O(8)Li3AlCo2 octahedra, corners with two equivalent O(15)Li3Al2Co octahedra, corners with two equivalent O(7)Li3AlCo2 octahedra, edges with two equivalent O(11)Li3Al2Co octahedra, edges with two equivalent O(3)Li3AlCo2 octahedra, edges with two equivalent O(4)Li3AlCo2 octahedra, edges with three equivalent O(15)Li3Al2Co octahedra, and edges with three equivalent O(7)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the twelfth O site, O(12) is bonded to one Li(5), two equivalent Li(4), one Co(4), and two equivalent Al(4) atoms to form OLi3Al2Co octahedra that share  a cornercorner with one O(15)Li3Al2Co octahedra,  a cornercorner with one O(5)Li3AlCo2 octahedra, corners with two equivalent O(16)Li3Al2Co octahedra, corners with two equivalent O(8)Li3AlCo2 octahedra, edges with two equivalent O(12)Li3Al2Co octahedra, edges with two equivalent O(1)Li3AlCo2 octahedra, edges with two equivalent O(4)Li3AlCo2 octahedra, edges with three equivalent O(16)Li3Al2Co octahedra, and edges with three equivalent O(8)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the thirteenth O site, O(13) is bonded to one Li(1), two equivalent Li(6), one Co(1), and two equivalent Al(1) atoms to form OLi3Al2Co octahedra that share  a cornercorner with one O(10)Li3Al2Co octahedra,  a cornercorner with one O(1)Li3AlCo2 octahedra, corners with two equivalent O(9)Li3Al2Co octahedra, corners with two equivalent O(2)Li3AlCo2 octahedra, edges with two equivalent O(13)Li3Al2Co octahedra, edges with two equivalent O(5)Li3AlCo2 octahedra, edges with two equivalent O(6)Li3AlCo2 octahedra, edges with three equivalent O(9)Li3Al2Co octahedra, and edges with three equivalent O(2)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the fourteenth O site, O(14) is bonded to one Li(2), two equivalent Li(7), one Co(2), and two equivalent Al(2) atoms to form OLi3Al2Co octahedra that share  a cornercorner with one O(11)Li3Al2Co octahedra,  a cornercorner with one O(2)Li3AlCo2 octahedra, corners with two equivalent O(10)Li3Al2Co octahedra, corners with two equivalent O(3)Li3AlCo2 octahedra, edges with two equivalent O(14)Li3Al2Co octahedra, edges with two equivalent O(6)Li3AlCo2 octahedra, edges with two equivalent O(7)Li3AlCo2 octahedra, edges with three equivalent O(10)Li3Al2Co octahedra, and edges with three equivalent O(3)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fifteenth O site, O(15) is bonded to one Li(3), two equivalent Li(8), one Co(4), and two equivalent Al(3) atoms to form OLi3Al2Co octahedra that share  a cornercorner with one O(12)Li3Al2Co octahedra,  a cornercorner with one O(3)Li3AlCo2 octahedra, corners with two equivalent O(11)Li3Al2Co octahedra, corners with two equivalent O(4)Li3AlCo2 octahedra, edges with two equivalent O(15)Li3Al2Co octahedra, edges with two equivalent O(7)Li3AlCo2 octahedra, edges with two equivalent O(8)Li3AlCo2 octahedra, edges with three equivalent O(11)Li3Al2Co octahedra, and edges with three equivalent O(4)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the sixteenth O site, O(16) is bonded to one Li(4), two equivalent Li(5), one Co(3), and two equivalent Al(4) atoms to form OLi3Al2Co octahedra that share  a cornercorner with one O(9)Li3Al2Co octahedra,  a cornercorner with one O(4)Li3AlCo2 octahedra, corners with two equivalent O(12)Li3Al2Co octahedra, corners with two equivalent O(1)Li3AlCo2 octahedra, edges with two equivalent O(16)Li3Al2Co octahedra, edges with two equivalent O(5)Li3AlCo2 octahedra, edges with two equivalent O(8)Li3AlCo2 octahedra, edges with three equivalent O(12)Li3Al2Co octahedra, and edges with three equivalent O(1)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2AlCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.852
_cell_length_b   4.983
_cell_length_c   5.074
_cell_angle_alpha   99.279
_cell_angle_beta   105.896
_cell_angle_gamma   90.507
_symmetry_Int_Tables_number   1
_cell_volume   68.332
_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
  Al  Al0  1  0.750  0.250  0.500  1.0
  Co  Co1  1  0.250  0.750  0.500  1.0
  Li  Li2  1  0.505  0.503  0.010  1.0
  Li  Li3  1  0.995  0.998  0.991  1.0
  O  O4  1  0.632  0.891  0.277  1.0
  O  O5  1  0.868  0.609  0.723  1.0
  O  O6  1  0.144  0.373  0.284  1.0
  O  O7  1  0.355  0.127  0.716  1.0
[/CIF]
.