The compound described by Li2NiAlO4 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 Ni(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 Ni(1)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Al(1)O4 tetrahedra, and  an edgeedge with one Ni(1)O4 tetrahedra. Ni(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form NiO4 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 Ni(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 Ni(1), and one Al(1) atom to form a mixture of corner and edge-sharing OLi2AlNi tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Ni(1), and one Al(1) atom to form a mixture of corner and edge-sharing OLi2AlNi tetrahedra. is represented by the CIF file [CIF]
data_Li2AlNiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.293
_cell_length_b   5.293
_cell_length_c   6.378
_cell_angle_alpha   89.990
_cell_angle_beta   89.988
_cell_angle_gamma   89.649
_symmetry_Int_Tables_number   1
_cell_volume   178.676
_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
  Al  Al0  1  0.323  0.677  1.000  1.0
  Al  Al1  1  0.676  0.324  0.500  1.0
  Li  Li2  1  0.314  0.686  0.500  1.0
  Li  Li3  1  0.687  0.313  0.000  1.0
  Li  Li4  1  0.817  0.817  0.250  1.0
  Li  Li5  1  0.183  0.183  0.750  1.0
  Ni  Ni6  1  0.823  0.824  0.750  1.0
  Ni  Ni7  1  0.176  0.177  0.250  1.0
  O  O8  1  0.176  0.798  0.771  1.0
  O  O9  1  0.202  0.824  0.229  1.0
  O  O10  1  0.798  0.176  0.729  1.0
  O  O11  1  0.824  0.202  0.271  1.0
  O  O12  1  0.660  0.705  0.986  1.0
  O  O13  1  0.295  0.340  0.014  1.0
  O  O14  1  0.705  0.660  0.514  1.0
  O  O15  1  0.340  0.295  0.486  1.0
[/CIF]
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The compound described by Li2NiAlO4 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 Ni(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 Ni(1)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Al(1)O4 tetrahedra, and  an edgeedge with one Ni(1)O4 tetrahedra. Ni(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form NiO4 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 Ni(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 Ni(1), and one Al(1) atom to form a mixture of corner and edge-sharing OLi2AlNi tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Ni(1), and one Al(1) atom to form a mixture of corner and edge-sharing OLi2AlNi tetrahedra. is represented by the CIF file [CIF]
data_Li2AlNiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.293
_cell_length_b   5.293
_cell_length_c   6.378
_cell_angle_alpha   89.990
_cell_angle_beta   89.988
_cell_angle_gamma   89.649
_symmetry_Int_Tables_number   1
_cell_volume   178.676
_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
  Al  Al0  1  0.323  0.677  1.000  1.0
  Al  Al1  1  0.676  0.324  0.500  1.0
  Li  Li2  1  0.314  0.686  0.500  1.0
  Li  Li3  1  0.687  0.313  0.000  1.0
  Li  Li4  1  0.817  0.817  0.250  1.0
  Li  Li5  1  0.183  0.183  0.750  1.0
  Ni  Ni6  1  0.823  0.824  0.750  1.0
  Ni  Ni7  1  0.176  0.177  0.250  1.0
  O  O8  1  0.176  0.798  0.771  1.0
  O  O9  1  0.202  0.824  0.229  1.0
  O  O10  1  0.798  0.176  0.729  1.0
  O  O11  1  0.824  0.202  0.271  1.0
  O  O12  1  0.660  0.705  0.986  1.0
  O  O13  1  0.295  0.340  0.014  1.0
  O  O14  1  0.705  0.660  0.514  1.0
  O  O15  1  0.340  0.295  0.486  1.0
[/CIF]
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