The material described by Li2CoAlO4 is Theoretical Carbon Structure-derived structured and crystallizes in the orthorhombic C222_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Al(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent Co(1)O4 tetrahedra, and  an edgeedge with one Al(1)O4 tetrahedra. In the second Li site, Li(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Co(1)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Al(1)O4 tetrahedra, and  an edgeedge with one Co(1)O4 tetrahedra. Co(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form CoO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Al(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. Al(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form AlO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent Co(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Co(1), and one Al(1) atom to form a mixture of edge and corner-sharing OLi2AlCo tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Co(1), and one Al(1) atom to form a mixture of edge and corner-sharing OLi2AlCo tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2AlCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.338
_cell_length_b   5.338
_cell_length_c   6.323
_cell_angle_alpha   89.999
_cell_angle_beta   90.001
_cell_angle_gamma   89.527
_symmetry_Int_Tables_number   1
_cell_volume   180.163
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.317  0.683  0.500  1.0
  Li  Li1  1  0.683  0.317  1.000  1.0
  Li  Li2  1  0.184  0.184  0.750  1.0
  Li  Li3  1  0.816  0.816  0.250  1.0
  Al  Al4  1  0.321  0.679  1.000  1.0
  Al  Al5  1  0.679  0.321  0.500  1.0
  Co  Co6  1  0.175  0.175  0.250  1.0
  Co  Co7  1  0.825  0.825  0.750  1.0
  O  O8  1  0.198  0.823  0.232  1.0
  O  O9  1  0.177  0.802  0.768  1.0
  O  O10  1  0.802  0.177  0.732  1.0
  O  O11  1  0.823  0.198  0.268  1.0
  O  O12  1  0.292  0.346  0.014  1.0
  O  O13  1  0.654  0.708  0.986  1.0
  O  O14  1  0.346  0.292  0.486  1.0
  O  O15  1  0.708  0.654  0.514  1.0
[/CIF]
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The material described by Li2CoAlO4 is Theoretical Carbon Structure-derived structured and crystallizes in the orthorhombic C222_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Al(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent Co(1)O4 tetrahedra, and  an edgeedge with one Al(1)O4 tetrahedra. In the second Li site, Li(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Co(1)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Al(1)O4 tetrahedra, and  an edgeedge with one Co(1)O4 tetrahedra. Co(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form CoO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Al(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. Al(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form AlO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent Co(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Co(1), and one Al(1) atom to form a mixture of edge and corner-sharing OLi2AlCo tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Co(1), and one Al(1) atom to form a mixture of edge and corner-sharing OLi2AlCo tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2AlCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.338
_cell_length_b   5.338
_cell_length_c   6.323
_cell_angle_alpha   89.999
_cell_angle_beta   90.001
_cell_angle_gamma   89.527
_symmetry_Int_Tables_number   1
_cell_volume   180.163
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.317  0.683  0.500  1.0
  Li  Li1  1  0.683  0.317  1.000  1.0
  Li  Li2  1  0.184  0.184  0.750  1.0
  Li  Li3  1  0.816  0.816  0.250  1.0
  Al  Al4  1  0.321  0.679  1.000  1.0
  Al  Al5  1  0.679  0.321  0.500  1.0
  Co  Co6  1  0.175  0.175  0.250  1.0
  Co  Co7  1  0.825  0.825  0.750  1.0
  O  O8  1  0.198  0.823  0.232  1.0
  O  O9  1  0.177  0.802  0.768  1.0
  O  O10  1  0.802  0.177  0.732  1.0
  O  O11  1  0.823  0.198  0.268  1.0
  O  O12  1  0.292  0.346  0.014  1.0
  O  O13  1  0.654  0.708  0.986  1.0
  O  O14  1  0.346  0.292  0.486  1.0
  O  O15  1  0.708  0.654  0.514  1.0
[/CIF]
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