The crystal structure described by BaNi4AlO7 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded to six equivalent O(1) and six equivalent O(3) atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, edges with three equivalent Ni(2)O4 tetrahedra, edges with nine equivalent Ni(1)O4 tetrahedra, and faces with four equivalent Al(1)O6 octahedra. There are two inequivalent Ni sites. In the first Ni site, 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 three equivalent Al(1)O6 octahedra, corners with two equivalent Ni(2)O4 tetrahedra, corners with four equivalent Ni(1)O4 tetrahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 48-54°. In the second Ni site, Ni(2) is bonded to one O(2) and three equivalent O(1) atoms to form NiO4 tetrahedra that share corners with three equivalent Al(1)O6 octahedra, corners with six equivalent Ni(1)O4 tetrahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 54°. Al(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form AlO6 octahedra that share corners with three equivalent Ni(2)O4 tetrahedra, corners with nine equivalent Ni(1)O4 tetrahedra, and faces with four equivalent Ba(1)O12 cuboctahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1), one Ni(1), one Ni(2), and one Al(1) atom. In the second O site, O(2) is bonded in a tetrahedral geometry to one Ni(2) and three equivalent Ni(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ba(1), two equivalent Ni(1), and one Al(1) atom. is represented by the CIF file [CIF]
data_BaAlNi4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.992
_cell_length_b   5.992
_cell_length_c   10.134
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   315.119
_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
  Ba  Ba0  1  0.667  0.333  0.493  1.0
  Ba  Ba1  1  0.333  0.667  0.993  1.0
  Al  Al2  1  0.667  0.333  0.872  1.0
  Al  Al3  1  0.333  0.667  0.372  1.0
  Ni  Ni4  1  0.825  0.175  0.190  1.0
  Ni  Ni5  1  0.650  0.825  0.690  1.0
  Ni  Ni6  1  0.175  0.350  0.690  1.0
  Ni  Ni7  1  0.825  0.650  0.190  1.0
  Ni  Ni8  1  0.350  0.175  0.190  1.0
  Ni  Ni9  1  0.175  0.825  0.690  1.0
  Ni  Ni10  1  0.000  0.000  0.437  1.0
  Ni  Ni11  1  0.000  0.000  0.937  1.0
  O  O12  1  0.826  0.174  0.994  1.0
  O  O13  1  0.652  0.826  0.494  1.0
  O  O14  1  0.174  0.348  0.494  1.0
  O  O15  1  0.826  0.652  0.994  1.0
  O  O16  1  0.348  0.174  0.994  1.0
  O  O17  1  0.174  0.826  0.494  1.0
  O  O18  1  0.000  0.000  0.754  1.0
  O  O19  1  0.000  0.000  0.254  1.0
  O  O20  1  0.490  0.510  0.275  1.0
  O  O21  1  0.980  0.490  0.775  1.0
  O  O22  1  0.510  0.020  0.775  1.0
  O  O23  1  0.490  0.980  0.275  1.0
  O  O24  1  0.510  0.490  0.775  1.0
  O  O25  1  0.020  0.510  0.275  1.0
[/CIF]
.
The crystal structure described by BaNi4AlO7 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded to six equivalent O(1) and six equivalent O(3) atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, edges with three equivalent Ni(2)O4 tetrahedra, edges with nine equivalent Ni(1)O4 tetrahedra, and faces with four equivalent Al(1)O6 octahedra. There are two inequivalent Ni sites. In the first Ni site, 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 three equivalent Al(1)O6 octahedra, corners with two equivalent Ni(2)O4 tetrahedra, corners with four equivalent Ni(1)O4 tetrahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 48-54°. In the second Ni site, Ni(2) is bonded to one O(2) and three equivalent O(1) atoms to form NiO4 tetrahedra that share corners with three equivalent Al(1)O6 octahedra, corners with six equivalent Ni(1)O4 tetrahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 54°. Al(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form AlO6 octahedra that share corners with three equivalent Ni(2)O4 tetrahedra, corners with nine equivalent Ni(1)O4 tetrahedra, and faces with four equivalent Ba(1)O12 cuboctahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1), one Ni(1), one Ni(2), and one Al(1) atom. In the second O site, O(2) is bonded in a tetrahedral geometry to one Ni(2) and three equivalent Ni(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ba(1), two equivalent Ni(1), and one Al(1) atom. is represented by the CIF file [CIF]
data_BaAlNi4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.992
_cell_length_b   5.992
_cell_length_c   10.134
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   315.119
_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
  Ba  Ba0  1  0.667  0.333  0.493  1.0
  Ba  Ba1  1  0.333  0.667  0.993  1.0
  Al  Al2  1  0.667  0.333  0.872  1.0
  Al  Al3  1  0.333  0.667  0.372  1.0
  Ni  Ni4  1  0.825  0.175  0.190  1.0
  Ni  Ni5  1  0.650  0.825  0.690  1.0
  Ni  Ni6  1  0.175  0.350  0.690  1.0
  Ni  Ni7  1  0.825  0.650  0.190  1.0
  Ni  Ni8  1  0.350  0.175  0.190  1.0
  Ni  Ni9  1  0.175  0.825  0.690  1.0
  Ni  Ni10  1  0.000  0.000  0.437  1.0
  Ni  Ni11  1  0.000  0.000  0.937  1.0
  O  O12  1  0.826  0.174  0.994  1.0
  O  O13  1  0.652  0.826  0.494  1.0
  O  O14  1  0.174  0.348  0.494  1.0
  O  O15  1  0.826  0.652  0.994  1.0
  O  O16  1  0.348  0.174  0.994  1.0
  O  O17  1  0.174  0.826  0.494  1.0
  O  O18  1  0.000  0.000  0.754  1.0
  O  O19  1  0.000  0.000  0.254  1.0
  O  O20  1  0.490  0.510  0.275  1.0
  O  O21  1  0.980  0.490  0.775  1.0
  O  O22  1  0.510  0.020  0.775  1.0
  O  O23  1  0.490  0.980  0.275  1.0
  O  O24  1  0.510  0.490  0.775  1.0
  O  O25  1  0.020  0.510  0.275  1.0
[/CIF]
.