The material structure described by AlV2O4 is Spinel structured and crystallizes in the trigonal R-3m 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 six equivalent Al(1)O4 tetrahedra, edges with two equivalent V(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. In the second V site, V(2) is bonded to six equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent Al(1)O4 tetrahedra and edges with six equivalent V(1)O6 octahedra. Al(1) is bonded to one O(2) and three equivalent O(1) atoms to form AlO4 tetrahedra that share corners with three equivalent V(2)O6 octahedra and corners with nine equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-56°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one V(2), two equivalent V(1), and one Al(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to three equivalent V(1) and one Al(1) atom. is represented by the CIF card [CIF]
data_AlV2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.808
_cell_length_b   5.808
_cell_length_c   5.808
_cell_angle_alpha   61.162
_cell_angle_beta   61.162
_cell_angle_gamma   61.162
_symmetry_Int_Tables_number   1
_cell_volume   142.152
_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
  Al  Al0  1  0.623  0.623  0.623  1.0
  Al  Al1  1  0.377  0.377  0.377  1.0
  V  V2  1  0.000  0.500  0.000  1.0
  V  V3  1  0.000  0.000  0.000  1.0
  V  V4  1  0.500  0.000  0.000  1.0
  V  V5  1  0.000  0.000  0.500  1.0
  O  O6  1  0.254  0.748  0.748  1.0
  O  O7  1  0.252  0.252  0.746  1.0
  O  O8  1  0.252  0.746  0.252  1.0
  O  O9  1  0.249  0.249  0.249  1.0
  O  O10  1  0.748  0.748  0.254  1.0
  O  O11  1  0.746  0.252  0.252  1.0
  O  O12  1  0.748  0.254  0.748  1.0
  O  O13  1  0.751  0.751  0.751  1.0
[/CIF]
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The material structure described by AlV2O4 is Spinel structured and crystallizes in the trigonal R-3m 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 six equivalent Al(1)O4 tetrahedra, edges with two equivalent V(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. In the second V site, V(2) is bonded to six equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent Al(1)O4 tetrahedra and edges with six equivalent V(1)O6 octahedra. Al(1) is bonded to one O(2) and three equivalent O(1) atoms to form AlO4 tetrahedra that share corners with three equivalent V(2)O6 octahedra and corners with nine equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-56°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one V(2), two equivalent V(1), and one Al(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to three equivalent V(1) and one Al(1) atom. is represented by the CIF card [CIF]
data_AlV2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.808
_cell_length_b   5.808
_cell_length_c   5.808
_cell_angle_alpha   61.162
_cell_angle_beta   61.162
_cell_angle_gamma   61.162
_symmetry_Int_Tables_number   1
_cell_volume   142.152
_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
  Al  Al0  1  0.623  0.623  0.623  1.0
  Al  Al1  1  0.377  0.377  0.377  1.0
  V  V2  1  0.000  0.500  0.000  1.0
  V  V3  1  0.000  0.000  0.000  1.0
  V  V4  1  0.500  0.000  0.000  1.0
  V  V5  1  0.000  0.000  0.500  1.0
  O  O6  1  0.254  0.748  0.748  1.0
  O  O7  1  0.252  0.252  0.746  1.0
  O  O8  1  0.252  0.746  0.252  1.0
  O  O9  1  0.249  0.249  0.249  1.0
  O  O10  1  0.748  0.748  0.254  1.0
  O  O11  1  0.746  0.252  0.252  1.0
  O  O12  1  0.748  0.254  0.748  1.0
  O  O13  1  0.751  0.751  0.751  1.0
[/CIF]
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