The structure described by V4Al(CuO4)3 crystallizes in the trigonal R-3 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with four equivalent V(1)O6 octahedra, and faces with two equivalent Al(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 38-40°. In the second V site, V(2) is bonded to six equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent V(1)O6 octahedra and faces with two equivalent Al(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Al(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form AlO12 cuboctahedra that share faces with two equivalent V(2)O6 octahedra and faces with six equivalent V(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent V(1), one Cu(1), and one Al(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(1), one V(2), one Cu(1), and one Al(1) atom. is represented by the CIF card [CIF]
data_AlV4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.381
_cell_length_b   6.381
_cell_length_c   6.381
_cell_angle_alpha   109.609
_cell_angle_beta   109.609
_cell_angle_gamma   109.609
_symmetry_Int_Tables_number   1
_cell_volume   198.942
_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  0.000  1.0
  V  V1  1  0.500  0.000  0.000  1.0
  V  V2  1  0.500  0.500  0.500  1.0
  V  V3  1  0.000  0.000  0.500  1.0
  V  V4  1  0.000  0.500  0.000  1.0
  Cu  Cu5  1  0.000  0.500  0.500  1.0
  Cu  Cu6  1  0.500  0.000  0.500  1.0
  Cu  Cu7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.289  0.118  0.822  1.0
  O  O9  1  0.711  0.882  0.178  1.0
  O  O10  1  0.706  0.531  0.830  1.0
  O  O11  1  0.882  0.178  0.711  1.0
  O  O12  1  0.822  0.289  0.118  1.0
  O  O13  1  0.170  0.294  0.469  1.0
  O  O14  1  0.469  0.170  0.294  1.0
  O  O15  1  0.178  0.711  0.882  1.0
  O  O16  1  0.294  0.469  0.170  1.0
  O  O17  1  0.118  0.822  0.289  1.0
  O  O18  1  0.830  0.706  0.531  1.0
  O  O19  1  0.531  0.830  0.706  1.0
[/CIF]
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The structure described by V4Al(CuO4)3 crystallizes in the trigonal R-3 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with four equivalent V(1)O6 octahedra, and faces with two equivalent Al(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 38-40°. In the second V site, V(2) is bonded to six equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent V(1)O6 octahedra and faces with two equivalent Al(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Al(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form AlO12 cuboctahedra that share faces with two equivalent V(2)O6 octahedra and faces with six equivalent V(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent V(1), one Cu(1), and one Al(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(1), one V(2), one Cu(1), and one Al(1) atom. is represented by the CIF card [CIF]
data_AlV4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.381
_cell_length_b   6.381
_cell_length_c   6.381
_cell_angle_alpha   109.609
_cell_angle_beta   109.609
_cell_angle_gamma   109.609
_symmetry_Int_Tables_number   1
_cell_volume   198.942
_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  0.000  1.0
  V  V1  1  0.500  0.000  0.000  1.0
  V  V2  1  0.500  0.500  0.500  1.0
  V  V3  1  0.000  0.000  0.500  1.0
  V  V4  1  0.000  0.500  0.000  1.0
  Cu  Cu5  1  0.000  0.500  0.500  1.0
  Cu  Cu6  1  0.500  0.000  0.500  1.0
  Cu  Cu7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.289  0.118  0.822  1.0
  O  O9  1  0.711  0.882  0.178  1.0
  O  O10  1  0.706  0.531  0.830  1.0
  O  O11  1  0.882  0.178  0.711  1.0
  O  O12  1  0.822  0.289  0.118  1.0
  O  O13  1  0.170  0.294  0.469  1.0
  O  O14  1  0.469  0.170  0.294  1.0
  O  O15  1  0.178  0.711  0.882  1.0
  O  O16  1  0.294  0.469  0.170  1.0
  O  O17  1  0.118  0.822  0.289  1.0
  O  O18  1  0.830  0.706  0.531  1.0
  O  O19  1  0.531  0.830  0.706  1.0
[/CIF]
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