The compound described by NiAlO3 crystallizes in the hexagonal P6_3cm space group. Ni(1) is bonded to one O(2), one O(3), one O(4), and two equivalent O(1) atoms to form corner-sharing NiO5 trigonal bipyramids. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 6-coordinate geometry to three equivalent O(3) and three equivalent O(4) atoms. In the second Al site, Al(2) is bonded in a 7-coordinate geometry to one O(2), three equivalent O(3), and three equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to three equivalent Ni(1) atoms. In the second O site, O(2) is bonded to three equivalent Ni(1) and one Al(2) atom to form a mixture of distorted edge and corner-sharing OAlNi3 tetrahedra. In the third O site, O(3) is bonded to one Ni(1), one Al(2), and two equivalent Al(1) atoms to form OAl3Ni tetrahedra that share corners with four equivalent O(4)Al3Ni tetrahedra, corners with six equivalent O(3)Al3Ni tetrahedra,  an edgeedge with one O(2)AlNi3 tetrahedra, and edges with three equivalent O(4)Al3Ni tetrahedra. In the fourth O site, O(4) is bonded to one Ni(1), one Al(2), and two equivalent Al(1) atoms to form OAl3Ni tetrahedra that share corners with two equivalent O(2)AlNi3 tetrahedra, corners with four equivalent O(3)Al3Ni tetrahedra, corners with six equivalent O(4)Al3Ni tetrahedra, and edges with three equivalent O(3)Al3Ni tetrahedra. is represented by the CIF card [CIF]
data_AlNiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.411
_cell_length_b   5.411
_cell_length_c   11.029
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   279.637
_cell_formula_units_Z   6
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  0.667  0.333  0.244  1.0
  Al  Al1  1  0.333  0.667  0.744  1.0
  Al  Al2  1  0.667  0.333  0.744  1.0
  Al  Al3  1  0.333  0.667  0.244  1.0
  Al  Al4  1  0.000  0.000  0.765  1.0
  Al  Al5  1  0.000  0.000  0.265  1.0
  Ni  Ni6  1  0.667  0.000  0.501  1.0
  Ni  Ni7  1  0.667  0.667  0.001  1.0
  Ni  Ni8  1  0.000  0.333  0.001  1.0
  Ni  Ni9  1  0.000  0.667  0.501  1.0
  Ni  Ni10  1  0.333  0.333  0.501  1.0
  Ni  Ni11  1  0.333  0.000  0.001  1.0
  O  O12  1  0.667  0.333  0.021  1.0
  O  O13  1  0.333  0.667  0.521  1.0
  O  O14  1  0.667  0.333  0.521  1.0
  O  O15  1  0.333  0.667  0.021  1.0
  O  O16  1  0.000  0.000  0.966  1.0
  O  O17  1  0.000  0.000  0.466  1.0
  O  O18  1  0.359  0.000  0.831  1.0
  O  O19  1  0.359  0.359  0.331  1.0
  O  O20  1  0.000  0.641  0.331  1.0
  O  O21  1  0.000  0.359  0.831  1.0
  O  O22  1  0.641  0.641  0.831  1.0
  O  O23  1  0.641  0.000  0.331  1.0
  O  O24  1  0.312  0.000  0.173  1.0
  O  O25  1  0.312  0.312  0.673  1.0
  O  O26  1  0.000  0.688  0.673  1.0
  O  O27  1  0.000  0.312  0.173  1.0
  O  O28  1  0.688  0.688  0.173  1.0
  O  O29  1  0.688  0.000  0.673  1.0
[/CIF]
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The compound described by NiAlO3 crystallizes in the hexagonal P6_3cm space group. Ni(1) is bonded to one O(2), one O(3), one O(4), and two equivalent O(1) atoms to form corner-sharing NiO5 trigonal bipyramids. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 6-coordinate geometry to three equivalent O(3) and three equivalent O(4) atoms. In the second Al site, Al(2) is bonded in a 7-coordinate geometry to one O(2), three equivalent O(3), and three equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to three equivalent Ni(1) atoms. In the second O site, O(2) is bonded to three equivalent Ni(1) and one Al(2) atom to form a mixture of distorted edge and corner-sharing OAlNi3 tetrahedra. In the third O site, O(3) is bonded to one Ni(1), one Al(2), and two equivalent Al(1) atoms to form OAl3Ni tetrahedra that share corners with four equivalent O(4)Al3Ni tetrahedra, corners with six equivalent O(3)Al3Ni tetrahedra,  an edgeedge with one O(2)AlNi3 tetrahedra, and edges with three equivalent O(4)Al3Ni tetrahedra. In the fourth O site, O(4) is bonded to one Ni(1), one Al(2), and two equivalent Al(1) atoms to form OAl3Ni tetrahedra that share corners with two equivalent O(2)AlNi3 tetrahedra, corners with four equivalent O(3)Al3Ni tetrahedra, corners with six equivalent O(4)Al3Ni tetrahedra, and edges with three equivalent O(3)Al3Ni tetrahedra. is represented by the CIF card [CIF]
data_AlNiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.411
_cell_length_b   5.411
_cell_length_c   11.029
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   279.637
_cell_formula_units_Z   6
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  0.667  0.333  0.244  1.0
  Al  Al1  1  0.333  0.667  0.744  1.0
  Al  Al2  1  0.667  0.333  0.744  1.0
  Al  Al3  1  0.333  0.667  0.244  1.0
  Al  Al4  1  0.000  0.000  0.765  1.0
  Al  Al5  1  0.000  0.000  0.265  1.0
  Ni  Ni6  1  0.667  0.000  0.501  1.0
  Ni  Ni7  1  0.667  0.667  0.001  1.0
  Ni  Ni8  1  0.000  0.333  0.001  1.0
  Ni  Ni9  1  0.000  0.667  0.501  1.0
  Ni  Ni10  1  0.333  0.333  0.501  1.0
  Ni  Ni11  1  0.333  0.000  0.001  1.0
  O  O12  1  0.667  0.333  0.021  1.0
  O  O13  1  0.333  0.667  0.521  1.0
  O  O14  1  0.667  0.333  0.521  1.0
  O  O15  1  0.333  0.667  0.021  1.0
  O  O16  1  0.000  0.000  0.966  1.0
  O  O17  1  0.000  0.000  0.466  1.0
  O  O18  1  0.359  0.000  0.831  1.0
  O  O19  1  0.359  0.359  0.331  1.0
  O  O20  1  0.000  0.641  0.331  1.0
  O  O21  1  0.000  0.359  0.831  1.0
  O  O22  1  0.641  0.641  0.831  1.0
  O  O23  1  0.641  0.000  0.331  1.0
  O  O24  1  0.312  0.000  0.173  1.0
  O  O25  1  0.312  0.312  0.673  1.0
  O  O26  1  0.000  0.688  0.673  1.0
  O  O27  1  0.000  0.312  0.173  1.0
  O  O28  1  0.688  0.688  0.173  1.0
  O  O29  1  0.688  0.000  0.673  1.0
[/CIF]
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