The crystal structure described by Cu3Al(NiO3)4 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Ni(2)O6 octahedra, and faces with two equivalent Al(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 42-43°. In the second Ni site, Ni(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, and faces with two equivalent Al(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 43-44°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to four equivalent O(4) atoms. In the second Cu site, Cu(2) is bonded in a distorted square co-planar geometry to four equivalent O(3) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Al(1) is bonded to two equivalent O(1), two equivalent O(2), four equivalent O(3), and four equivalent O(4) atoms to form distorted AlO12 cuboctahedra that share faces with four equivalent Ni(1)O6 octahedra and faces with four equivalent Ni(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ni(1), one Cu(3), and one Al(1) atom. In the second O site, O(2) is bonded to two equivalent Ni(2), one Cu(3), and one Al(1) atom to form distorted corner-sharing OAlCuNi2 tetrahedra. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(2), one Cu(2), and one Al(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(2), one Cu(1), and one Al(1) atom. is represented by the CIF file [CIF]
data_AlCu3(NiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.192
_cell_length_b   6.192
_cell_length_c   7.167
_cell_angle_alpha   55.127
_cell_angle_beta   55.127
_cell_angle_gamma   70.947
_symmetry_Int_Tables_number   1
_cell_volume   184.953
_cell_formula_units_Z   1
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  0.000  0.000  0.500  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  Cu  Cu2  1  0.500  0.500  0.500  1.0
  Cu  Cu3  1  0.500  0.500  0.000  1.0
  Ni  Ni4  1  0.000  0.500  0.000  1.0
  Ni  Ni5  1  0.000  0.500  0.500  1.0
  Ni  Ni6  1  0.500  0.000  0.000  1.0
  Ni  Ni7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.690  0.690  0.984  1.0
  O  O9  1  0.310  0.310  0.016  1.0
  O  O10  1  0.292  0.292  0.366  1.0
  O  O11  1  0.533  0.135  0.663  1.0
  O  O12  1  0.833  0.163  0.202  1.0
  O  O13  1  0.163  0.833  0.202  1.0
  O  O14  1  0.135  0.533  0.663  1.0
  O  O15  1  0.167  0.837  0.798  1.0
  O  O16  1  0.708  0.708  0.634  1.0
  O  O17  1  0.467  0.865  0.337  1.0
  O  O18  1  0.837  0.167  0.798  1.0
  O  O19  1  0.865  0.467  0.337  1.0
[/CIF]
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The crystal structure described by Cu3Al(NiO3)4 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Ni(2)O6 octahedra, and faces with two equivalent Al(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 42-43°. In the second Ni site, Ni(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, and faces with two equivalent Al(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 43-44°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to four equivalent O(4) atoms. In the second Cu site, Cu(2) is bonded in a distorted square co-planar geometry to four equivalent O(3) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Al(1) is bonded to two equivalent O(1), two equivalent O(2), four equivalent O(3), and four equivalent O(4) atoms to form distorted AlO12 cuboctahedra that share faces with four equivalent Ni(1)O6 octahedra and faces with four equivalent Ni(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ni(1), one Cu(3), and one Al(1) atom. In the second O site, O(2) is bonded to two equivalent Ni(2), one Cu(3), and one Al(1) atom to form distorted corner-sharing OAlCuNi2 tetrahedra. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(2), one Cu(2), and one Al(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(2), one Cu(1), and one Al(1) atom. is represented by the CIF file [CIF]
data_AlCu3(NiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.192
_cell_length_b   6.192
_cell_length_c   7.167
_cell_angle_alpha   55.127
_cell_angle_beta   55.127
_cell_angle_gamma   70.947
_symmetry_Int_Tables_number   1
_cell_volume   184.953
_cell_formula_units_Z   1
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  0.000  0.000  0.500  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  Cu  Cu2  1  0.500  0.500  0.500  1.0
  Cu  Cu3  1  0.500  0.500  0.000  1.0
  Ni  Ni4  1  0.000  0.500  0.000  1.0
  Ni  Ni5  1  0.000  0.500  0.500  1.0
  Ni  Ni6  1  0.500  0.000  0.000  1.0
  Ni  Ni7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.690  0.690  0.984  1.0
  O  O9  1  0.310  0.310  0.016  1.0
  O  O10  1  0.292  0.292  0.366  1.0
  O  O11  1  0.533  0.135  0.663  1.0
  O  O12  1  0.833  0.163  0.202  1.0
  O  O13  1  0.163  0.833  0.202  1.0
  O  O14  1  0.135  0.533  0.663  1.0
  O  O15  1  0.167  0.837  0.798  1.0
  O  O16  1  0.708  0.708  0.634  1.0
  O  O17  1  0.467  0.865  0.337  1.0
  O  O18  1  0.837  0.167  0.798  1.0
  O  O19  1  0.865  0.467  0.337  1.0
[/CIF]
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