The material described by Li2NiAlO4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Ni(1)O4 tetrahedra, and corners with four equivalent Al(1)O4 tetrahedra. Ni(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form NiO4 tetrahedra that share corners with four equivalent Al(1)O4 tetrahedra and corners with eight equivalent Li(1)O4 tetrahedra. Al(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form AlO4 tetrahedra that share corners with four equivalent Ni(1)O4 tetrahedra and corners with eight equivalent Li(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Ni(1), and one Al(1) atom to form corner-sharing OLi2AlNi tetrahedra. In the second O site, O(2) is bonded to two equivalent Li(1), one Ni(1), and one Al(1) atom to form corner-sharing OLi2AlNi tetrahedra. In the third O site, O(3) is bonded to two equivalent Li(1), one Ni(1), and one Al(1) atom to form corner-sharing OLi2AlNi tetrahedra. is represented by the CIF file [CIF]
data_Li2AlNiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.970
_cell_length_b   5.523
_cell_length_c   6.148
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   168.761
_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  0.993  0.335  0.250  1.0
  Li  Li1  1  0.493  0.665  0.250  1.0
  Li  Li2  1  0.993  0.335  0.750  1.0
  Li  Li3  1  0.493  0.665  0.750  1.0
  Al  Al4  1  0.498  0.162  0.000  1.0
  Al  Al5  1  0.998  0.838  0.500  1.0
  Ni  Ni6  1  0.996  0.834  0.000  1.0
  Ni  Ni7  1  0.496  0.166  0.500  1.0
  O  O8  1  0.858  0.147  0.000  1.0
  O  O9  1  0.372  0.860  0.000  1.0
  O  O10  1  0.895  0.681  0.260  1.0
  O  O11  1  0.395  0.319  0.240  1.0
  O  O12  1  0.872  0.140  0.500  1.0
  O  O13  1  0.358  0.853  0.500  1.0
  O  O14  1  0.395  0.319  0.760  1.0
  O  O15  1  0.895  0.681  0.740  1.0
[/CIF]
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The material described by Li2NiAlO4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Ni(1)O4 tetrahedra, and corners with four equivalent Al(1)O4 tetrahedra. Ni(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form NiO4 tetrahedra that share corners with four equivalent Al(1)O4 tetrahedra and corners with eight equivalent Li(1)O4 tetrahedra. Al(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form AlO4 tetrahedra that share corners with four equivalent Ni(1)O4 tetrahedra and corners with eight equivalent Li(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Ni(1), and one Al(1) atom to form corner-sharing OLi2AlNi tetrahedra. In the second O site, O(2) is bonded to two equivalent Li(1), one Ni(1), and one Al(1) atom to form corner-sharing OLi2AlNi tetrahedra. In the third O site, O(3) is bonded to two equivalent Li(1), one Ni(1), and one Al(1) atom to form corner-sharing OLi2AlNi tetrahedra. is represented by the CIF file [CIF]
data_Li2AlNiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.970
_cell_length_b   5.523
_cell_length_c   6.148
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   168.761
_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  0.993  0.335  0.250  1.0
  Li  Li1  1  0.493  0.665  0.250  1.0
  Li  Li2  1  0.993  0.335  0.750  1.0
  Li  Li3  1  0.493  0.665  0.750  1.0
  Al  Al4  1  0.498  0.162  0.000  1.0
  Al  Al5  1  0.998  0.838  0.500  1.0
  Ni  Ni6  1  0.996  0.834  0.000  1.0
  Ni  Ni7  1  0.496  0.166  0.500  1.0
  O  O8  1  0.858  0.147  0.000  1.0
  O  O9  1  0.372  0.860  0.000  1.0
  O  O10  1  0.895  0.681  0.260  1.0
  O  O11  1  0.395  0.319  0.240  1.0
  O  O12  1  0.872  0.140  0.500  1.0
  O  O13  1  0.358  0.853  0.500  1.0
  O  O14  1  0.395  0.319  0.760  1.0
  O  O15  1  0.895  0.681  0.740  1.0
[/CIF]
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