The compound described by AlV2O4 is Spinel structured and crystallizes in the triclinic P-1 space group. There are four inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Al(1)O4 tetrahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent Al(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. In the third V site, V(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent Al(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. In the fourth V site, V(4) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent Al(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. Al(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form AlO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, corners with three equivalent V(3)O6 octahedra, and corners with three equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-55°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one V(1), one V(2), one V(3), and one Al(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one V(1), one V(3), one V(4), and one Al(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one V(1), one V(2), one V(4), and one Al(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one V(2), one V(3), one V(4), and one Al(1) atom. is represented by the CIF file [CIF]
data_AlV2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.908
_cell_length_b   5.960
_cell_length_c   5.881
_cell_angle_alpha   60.892
_cell_angle_beta   60.583
_cell_angle_gamma   59.649
_symmetry_Int_Tables_number   1
_cell_volume   147.642
_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  0.629  0.621  0.622  1.0
  Al  Al1  1  0.371  0.379  0.378  1.0
  V  V2  1  1.000  0.000  0.000  1.0
  V  V3  1  1.000  0.000  0.500  1.0
  V  V4  1  1.000  0.500  0.000  1.0
  V  V5  1  0.500  1.000  0.000  1.0
  O  O6  1  0.254  0.747  0.744  1.0
  O  O7  1  0.244  0.258  0.747  1.0
  O  O8  1  0.250  0.747  0.257  1.0
  O  O9  1  0.244  0.257  0.252  1.0
  O  O10  1  0.756  0.742  0.253  1.0
  O  O11  1  0.746  0.253  0.256  1.0
  O  O12  1  0.750  0.253  0.743  1.0
  O  O13  1  0.756  0.743  0.748  1.0
[/CIF]
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The compound described by AlV2O4 is Spinel structured and crystallizes in the triclinic P-1 space group. There are four inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Al(1)O4 tetrahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent Al(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. In the third V site, V(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent Al(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. In the fourth V site, V(4) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent Al(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. Al(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form AlO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, corners with three equivalent V(3)O6 octahedra, and corners with three equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-55°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one V(1), one V(2), one V(3), and one Al(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one V(1), one V(3), one V(4), and one Al(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one V(1), one V(2), one V(4), and one Al(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one V(2), one V(3), one V(4), and one Al(1) atom. is represented by the CIF file [CIF]
data_AlV2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.908
_cell_length_b   5.960
_cell_length_c   5.881
_cell_angle_alpha   60.892
_cell_angle_beta   60.583
_cell_angle_gamma   59.649
_symmetry_Int_Tables_number   1
_cell_volume   147.642
_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  0.629  0.621  0.622  1.0
  Al  Al1  1  0.371  0.379  0.378  1.0
  V  V2  1  1.000  0.000  0.000  1.0
  V  V3  1  1.000  0.000  0.500  1.0
  V  V4  1  1.000  0.500  0.000  1.0
  V  V5  1  0.500  1.000  0.000  1.0
  O  O6  1  0.254  0.747  0.744  1.0
  O  O7  1  0.244  0.258  0.747  1.0
  O  O8  1  0.250  0.747  0.257  1.0
  O  O9  1  0.244  0.257  0.252  1.0
  O  O10  1  0.756  0.742  0.253  1.0
  O  O11  1  0.746  0.253  0.256  1.0
  O  O12  1  0.750  0.253  0.743  1.0
  O  O13  1  0.756  0.743  0.748  1.0
[/CIF]
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