The crystal structure described by LiV4Al2O8 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and one O(8) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one Al(1)O5 trigonal bipyramid, edges with two equivalent V(3)O6 octahedra, edges with two equivalent Al(2)O6 octahedra, and  an edgeedge with one Al(1)O5 trigonal bipyramid. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom. In the third V site, V(3) is bonded to one O(1), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form distorted VO6 octahedra that share  a cornercorner with one Al(1)O5 trigonal bipyramid, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Al(2)O6 octahedra, and  an edgeedge with one Al(1)O5 trigonal bipyramid. In the fourth V site, V(4) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one O(6), and one O(8) atom. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(2), one O(4), one O(6), and one O(7) atom to form distorted AlO5 trigonal bipyramids that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(3)O6 octahedra, and edges with two equivalent Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 71-75°. In the second Al site, Al(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form AlO6 octahedra that share edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Al(1)O5 trigonal bipyramids. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(1), one V(1), one V(2), one V(3), one V(4), and one Al(1) atom. In the second O site, O(2) is bonded to one V(1), one V(2), one V(4), one Al(1), and one Al(2) atom to form distorted OAl2V3 trigonal bipyramids that share  a cornercorner with one O(5)LiAlV3 trigonal bipyramid, corners with two equivalent O(3)LiAlV2 trigonal pyramids, corners with four equivalent O(6)Al2V2 trigonal pyramids, edges with two equivalent O(4)LiAl2V3 octahedra, and  an edgeedge with one O(5)LiAlV3 trigonal bipyramid. In the third O site, O(3) is bonded to one Li(1), one V(1), one V(3), and one Al(2) atom to form OLiAlV2 trigonal pyramids that share  a cornercorner with one O(4)LiAl2V3 octahedra, corners with two equivalent O(2)Al2V3 trigonal bipyramids, corners with four equivalent O(5)LiAlV3 trigonal bipyramids,  an edgeedge with one O(4)LiAl2V3 octahedra, and  an edgeedge with one O(6)Al2V2 trigonal pyramid. The corner-sharing octahedral tilt angles are 66°. In the fourth O site, O(4) is bonded to one Li(1), one V(2), one V(3), one V(4), one Al(1), and one Al(2) atom to form distorted OLiAl2V3 octahedra that share  a cornercorner with one O(6)Al2V2 trigonal pyramid,  a cornercorner with one O(3)LiAlV2 trigonal pyramid, edges with two equivalent O(2)Al2V3 trigonal bipyramids, edges with two equivalent O(5)LiAlV3 trigonal bipyramids,  an edgeedge with one O(6)Al2V2 trigonal pyramid, and  an edgeedge with one O(3)LiAlV2 trigonal pyramid. In the fifth O site, O(5) is bonded to one Li(1), one V(1), one V(2), one V(3), and one Al(2) atom to form OLiAlV3 trigonal bipyramids that share  a cornercorner with one O(2)Al2V3 trigonal bipyramid, corners with two equivalent O(6)Al2V2 trigonal pyramids, corners with four equivalent O(3)LiAlV2 trigonal pyramids, edges with two equivalent O(4)LiAl2V3 octahedra, and  an edgeedge with one O(2)Al2V3 trigonal bipyramid. In the sixth O site, O(6) is bonded to one V(1), one V(4), one Al(1), and one Al(2) atom to form OAl2V2 trigonal pyramids that share  a cornercorner with one O(4)LiAl2V3 octahedra, corners with two equivalent O(5)LiAlV3 trigonal bipyramids, corners with four equivalent O(2)Al2V3 trigonal bipyramids,  an edgeedge with one O(4)LiAl2V3 octahedra, and  an edgeedge with one O(3)LiAlV2 trigonal pyramid. The corner-sharing octahedral tilt angles are 70°. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one V(2), one V(3), one Al(1), and one Al(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Li(1), one V(1), one V(2), one V(3), and one V(4) atom. is represented by the CIF card [CIF]
data_LiAl2V4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.771
_cell_length_b   6.668
_cell_length_c   6.000
_cell_angle_alpha   92.313
_cell_angle_beta   118.712
_cell_angle_gamma   121.857
_symmetry_Int_Tables_number   1
_cell_volume   158.049
_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
  Li  Li0  1  0.930  0.917  0.489  1.0
  Al  Al1  1  0.974  0.969  0.030  1.0
  Al  Al2  1  0.479  0.990  0.995  1.0
  V  V3  1  0.494  0.997  0.487  1.0
  V  V4  1  0.405  0.439  0.685  1.0
  V  V5  1  0.006  0.485  0.006  1.0
  V  V6  1  0.917  0.511  0.464  1.0
  O  O7  1  0.959  0.744  0.216  1.0
  O  O8  1  0.509  0.803  0.761  1.0
  O  O9  1  0.498  0.812  0.226  1.0
  O  O10  1  0.956  0.740  0.766  1.0
  O  O11  1  0.460  0.163  0.751  1.0
  O  O12  1  0.428  0.171  0.198  1.0
  O  O13  1  0.982  0.218  0.216  1.0
  O  O14  1  0.992  0.284  0.711  1.0
[/CIF]
.
The crystal structure described by LiV4Al2O8 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and one O(8) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one Al(1)O5 trigonal bipyramid, edges with two equivalent V(3)O6 octahedra, edges with two equivalent Al(2)O6 octahedra, and  an edgeedge with one Al(1)O5 trigonal bipyramid. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom. In the third V site, V(3) is bonded to one O(1), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form distorted VO6 octahedra that share  a cornercorner with one Al(1)O5 trigonal bipyramid, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Al(2)O6 octahedra, and  an edgeedge with one Al(1)O5 trigonal bipyramid. In the fourth V site, V(4) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one O(6), and one O(8) atom. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(2), one O(4), one O(6), and one O(7) atom to form distorted AlO5 trigonal bipyramids that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(3)O6 octahedra, and edges with two equivalent Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 71-75°. In the second Al site, Al(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form AlO6 octahedra that share edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Al(1)O5 trigonal bipyramids. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(1), one V(1), one V(2), one V(3), one V(4), and one Al(1) atom. In the second O site, O(2) is bonded to one V(1), one V(2), one V(4), one Al(1), and one Al(2) atom to form distorted OAl2V3 trigonal bipyramids that share  a cornercorner with one O(5)LiAlV3 trigonal bipyramid, corners with two equivalent O(3)LiAlV2 trigonal pyramids, corners with four equivalent O(6)Al2V2 trigonal pyramids, edges with two equivalent O(4)LiAl2V3 octahedra, and  an edgeedge with one O(5)LiAlV3 trigonal bipyramid. In the third O site, O(3) is bonded to one Li(1), one V(1), one V(3), and one Al(2) atom to form OLiAlV2 trigonal pyramids that share  a cornercorner with one O(4)LiAl2V3 octahedra, corners with two equivalent O(2)Al2V3 trigonal bipyramids, corners with four equivalent O(5)LiAlV3 trigonal bipyramids,  an edgeedge with one O(4)LiAl2V3 octahedra, and  an edgeedge with one O(6)Al2V2 trigonal pyramid. The corner-sharing octahedral tilt angles are 66°. In the fourth O site, O(4) is bonded to one Li(1), one V(2), one V(3), one V(4), one Al(1), and one Al(2) atom to form distorted OLiAl2V3 octahedra that share  a cornercorner with one O(6)Al2V2 trigonal pyramid,  a cornercorner with one O(3)LiAlV2 trigonal pyramid, edges with two equivalent O(2)Al2V3 trigonal bipyramids, edges with two equivalent O(5)LiAlV3 trigonal bipyramids,  an edgeedge with one O(6)Al2V2 trigonal pyramid, and  an edgeedge with one O(3)LiAlV2 trigonal pyramid. In the fifth O site, O(5) is bonded to one Li(1), one V(1), one V(2), one V(3), and one Al(2) atom to form OLiAlV3 trigonal bipyramids that share  a cornercorner with one O(2)Al2V3 trigonal bipyramid, corners with two equivalent O(6)Al2V2 trigonal pyramids, corners with four equivalent O(3)LiAlV2 trigonal pyramids, edges with two equivalent O(4)LiAl2V3 octahedra, and  an edgeedge with one O(2)Al2V3 trigonal bipyramid. In the sixth O site, O(6) is bonded to one V(1), one V(4), one Al(1), and one Al(2) atom to form OAl2V2 trigonal pyramids that share  a cornercorner with one O(4)LiAl2V3 octahedra, corners with two equivalent O(5)LiAlV3 trigonal bipyramids, corners with four equivalent O(2)Al2V3 trigonal bipyramids,  an edgeedge with one O(4)LiAl2V3 octahedra, and  an edgeedge with one O(3)LiAlV2 trigonal pyramid. The corner-sharing octahedral tilt angles are 70°. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one V(2), one V(3), one Al(1), and one Al(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Li(1), one V(1), one V(2), one V(3), and one V(4) atom. is represented by the CIF card [CIF]
data_LiAl2V4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.771
_cell_length_b   6.668
_cell_length_c   6.000
_cell_angle_alpha   92.313
_cell_angle_beta   118.712
_cell_angle_gamma   121.857
_symmetry_Int_Tables_number   1
_cell_volume   158.049
_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
  Li  Li0  1  0.930  0.917  0.489  1.0
  Al  Al1  1  0.974  0.969  0.030  1.0
  Al  Al2  1  0.479  0.990  0.995  1.0
  V  V3  1  0.494  0.997  0.487  1.0
  V  V4  1  0.405  0.439  0.685  1.0
  V  V5  1  0.006  0.485  0.006  1.0
  V  V6  1  0.917  0.511  0.464  1.0
  O  O7  1  0.959  0.744  0.216  1.0
  O  O8  1  0.509  0.803  0.761  1.0
  O  O9  1  0.498  0.812  0.226  1.0
  O  O10  1  0.956  0.740  0.766  1.0
  O  O11  1  0.460  0.163  0.751  1.0
  O  O12  1  0.428  0.171  0.198  1.0
  O  O13  1  0.982  0.218  0.216  1.0
  O  O14  1  0.992  0.284  0.711  1.0
[/CIF]
.