The material described by Li3CoAl2O6 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form LiO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Al(1)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with five equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Al(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. Co(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. Al(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form AlO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Al(1)O6 octahedra, and edges with five equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Al(1) atoms to form OLi3Al3 octahedra that share corners with three equivalent O(3)Li3Al2Co octahedra, corners with three equivalent O(2)Li3AlCo2 octahedra, edges with three equivalent O(3)Li3Al2Co octahedra, edges with three equivalent O(2)Li3AlCo2 octahedra, and edges with six equivalent O(1)Li3Al3 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Co(1), and one Al(1) atom to form OLi3AlCo2 octahedra that share corners with three equivalent O(1)Li3Al3 octahedra, corners with three equivalent O(2)Li3AlCo2 octahedra, edges with three equivalent O(1)Li3Al3 octahedra, edges with three equivalent O(2)Li3AlCo2 octahedra, and edges with six equivalent O(3)Li3Al2Co octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), one Co(1), and two equivalent Al(1) atoms to form OLi3Al2Co octahedra that share corners with three equivalent O(3)Li3Al2Co octahedra, corners with three equivalent O(1)Li3Al3 octahedra, edges with three equivalent O(3)Li3Al2Co octahedra, edges with three equivalent O(1)Li3Al3 octahedra, and edges with six equivalent O(2)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Al2CoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.573
_cell_length_b   7.573
_cell_length_c   5.089
_cell_angle_alpha   71.383
_cell_angle_beta   71.383
_cell_angle_gamma   21.815
_symmetry_Int_Tables_number   1
_cell_volume   102.565
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.832  0.832  0.000  1.0
  Li  Li1  1  0.168  0.168  1.000  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Al  Al3  1  0.332  0.332  0.500  1.0
  Al  Al4  1  0.668  0.668  0.500  1.0
  Co  Co5  1  0.000  0.000  0.500  1.0
  O  O6  1  0.245  0.245  0.289  1.0
  O  O7  1  0.585  0.585  0.274  1.0
  O  O8  1  0.909  0.909  0.279  1.0
  O  O9  1  0.091  0.091  0.721  1.0
  O  O10  1  0.415  0.415  0.726  1.0
  O  O11  1  0.755  0.755  0.711  1.0
[/CIF]
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The material described by Li3CoAl2O6 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form LiO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Al(1)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with five equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Al(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. Co(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. Al(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form AlO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Al(1)O6 octahedra, and edges with five equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Al(1) atoms to form OLi3Al3 octahedra that share corners with three equivalent O(3)Li3Al2Co octahedra, corners with three equivalent O(2)Li3AlCo2 octahedra, edges with three equivalent O(3)Li3Al2Co octahedra, edges with three equivalent O(2)Li3AlCo2 octahedra, and edges with six equivalent O(1)Li3Al3 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Co(1), and one Al(1) atom to form OLi3AlCo2 octahedra that share corners with three equivalent O(1)Li3Al3 octahedra, corners with three equivalent O(2)Li3AlCo2 octahedra, edges with three equivalent O(1)Li3Al3 octahedra, edges with three equivalent O(2)Li3AlCo2 octahedra, and edges with six equivalent O(3)Li3Al2Co octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), one Co(1), and two equivalent Al(1) atoms to form OLi3Al2Co octahedra that share corners with three equivalent O(3)Li3Al2Co octahedra, corners with three equivalent O(1)Li3Al3 octahedra, edges with three equivalent O(3)Li3Al2Co octahedra, edges with three equivalent O(1)Li3Al3 octahedra, and edges with six equivalent O(2)Li3AlCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Al2CoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.573
_cell_length_b   7.573
_cell_length_c   5.089
_cell_angle_alpha   71.383
_cell_angle_beta   71.383
_cell_angle_gamma   21.815
_symmetry_Int_Tables_number   1
_cell_volume   102.565
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.832  0.832  0.000  1.0
  Li  Li1  1  0.168  0.168  1.000  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Al  Al3  1  0.332  0.332  0.500  1.0
  Al  Al4  1  0.668  0.668  0.500  1.0
  Co  Co5  1  0.000  0.000  0.500  1.0
  O  O6  1  0.245  0.245  0.289  1.0
  O  O7  1  0.585  0.585  0.274  1.0
  O  O8  1  0.909  0.909  0.279  1.0
  O  O9  1  0.091  0.091  0.721  1.0
  O  O10  1  0.415  0.415  0.726  1.0
  O  O11  1  0.755  0.755  0.711  1.0
[/CIF]
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