The material structure described by LiVAlO4 crystallizes in the trigonal R3 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form LiO4 tetrahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent Al(1)O4 tetrahedra, and corners with two equivalent Al(2)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(4), one O(6), one O(7), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent Al(1)O4 tetrahedra, and corners with two equivalent Al(2)O4 tetrahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(4), and one O(8) atom to form VO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Al(1)O4 tetrahedra, and corners with two equivalent Al(2)O4 tetrahedra. In the second V site, V(2) is bonded to one O(3), one O(5), one O(6), and one O(7) atom to form VO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Al(1)O4 tetrahedra, and corners with two equivalent Al(2)O4 tetrahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(3), one O(6), and one O(8) atom to form AlO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, and corners with two equivalent V(2)O4 tetrahedra. In the second Al site, Al(2) is bonded to one O(2), one O(4), one O(5), and one O(7) atom to form AlO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, and corners with two equivalent V(2)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one Al(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one Al(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one V(2), and one Al(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(2), one V(1), and one Al(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one V(2), and one Al(2) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(2), one V(2), and one Al(1) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(2), one V(2), and one Al(2) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Li(2), one V(1), and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiAlVO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.730
_cell_length_b   8.730
_cell_length_c   8.730
_cell_angle_alpha   107.542
_cell_angle_beta   107.542
_cell_angle_gamma   107.542
_symmetry_Int_Tables_number   1
_cell_volume   545.699
_cell_formula_units_Z   6
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  0.873  0.101  0.274  1.0
  Li  Li1  1  0.787  0.563  0.391  1.0
  Li  Li2  1  0.563  0.391  0.787  1.0
  Li  Li3  1  0.101  0.274  0.873  1.0
  Li  Li4  1  0.391  0.787  0.563  1.0
  Li  Li5  1  0.274  0.873  0.101  1.0
  Al  Al6  1  0.946  0.542  0.766  1.0
  Al  Al7  1  0.465  0.237  0.054  1.0
  Al  Al8  1  0.237  0.054  0.465  1.0
  Al  Al9  1  0.766  0.946  0.542  1.0
  Al  Al10  1  0.542  0.766  0.946  1.0
  Al  Al11  1  0.054  0.465  0.237  1.0
  V  V12  1  0.723  0.128  0.899  1.0
  V  V13  1  0.611  0.203  0.433  1.0
  V  V14  1  0.899  0.723  0.128  1.0
  V  V15  1  0.433  0.611  0.203  1.0
  V  V16  1  0.203  0.433  0.611  1.0
  V  V17  1  0.128  0.899  0.723  1.0
  O  O18  1  0.693  0.989  0.019  1.0
  O  O19  1  0.954  0.296  0.015  1.0
  O  O20  1  0.748  0.082  0.429  1.0
  O  O21  1  0.587  0.249  0.923  1.0
  O  O22  1  0.381  0.047  0.358  1.0
  O  O23  1  0.720  0.380  0.662  1.0
  O  O24  1  0.923  0.587  0.249  1.0
  O  O25  1  0.606  0.308  0.280  1.0
  O  O26  1  0.970  0.670  0.643  1.0
  O  O27  1  0.015  0.954  0.296  1.0
  O  O28  1  0.670  0.643  0.970  1.0
  O  O29  1  0.308  0.280  0.606  1.0
  O  O30  1  0.989  0.019  0.693  1.0
  O  O31  1  0.358  0.381  0.047  1.0
  O  O32  1  0.662  0.720  0.380  1.0
  O  O33  1  0.380  0.662  0.720  1.0
  O  O34  1  0.047  0.358  0.381  1.0
  O  O35  1  0.429  0.748  0.082  1.0
  O  O36  1  0.280  0.606  0.308  1.0
  O  O37  1  0.643  0.970  0.670  1.0
  O  O38  1  0.082  0.429  0.748  1.0
  O  O39  1  0.019  0.693  0.989  1.0
  O  O40  1  0.249  0.923  0.587  1.0
  O  O41  1  0.296  0.015  0.954  1.0
[/CIF]
.
The material structure described by LiVAlO4 crystallizes in the trigonal R3 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form LiO4 tetrahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent Al(1)O4 tetrahedra, and corners with two equivalent Al(2)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(4), one O(6), one O(7), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent Al(1)O4 tetrahedra, and corners with two equivalent Al(2)O4 tetrahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(4), and one O(8) atom to form VO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Al(1)O4 tetrahedra, and corners with two equivalent Al(2)O4 tetrahedra. In the second V site, V(2) is bonded to one O(3), one O(5), one O(6), and one O(7) atom to form VO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Al(1)O4 tetrahedra, and corners with two equivalent Al(2)O4 tetrahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(3), one O(6), and one O(8) atom to form AlO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, and corners with two equivalent V(2)O4 tetrahedra. In the second Al site, Al(2) is bonded to one O(2), one O(4), one O(5), and one O(7) atom to form AlO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, and corners with two equivalent V(2)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one Al(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one Al(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one V(2), and one Al(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(2), one V(1), and one Al(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one V(2), and one Al(2) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(2), one V(2), and one Al(1) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(2), one V(2), and one Al(2) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Li(2), one V(1), and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiAlVO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.730
_cell_length_b   8.730
_cell_length_c   8.730
_cell_angle_alpha   107.542
_cell_angle_beta   107.542
_cell_angle_gamma   107.542
_symmetry_Int_Tables_number   1
_cell_volume   545.699
_cell_formula_units_Z   6
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  0.873  0.101  0.274  1.0
  Li  Li1  1  0.787  0.563  0.391  1.0
  Li  Li2  1  0.563  0.391  0.787  1.0
  Li  Li3  1  0.101  0.274  0.873  1.0
  Li  Li4  1  0.391  0.787  0.563  1.0
  Li  Li5  1  0.274  0.873  0.101  1.0
  Al  Al6  1  0.946  0.542  0.766  1.0
  Al  Al7  1  0.465  0.237  0.054  1.0
  Al  Al8  1  0.237  0.054  0.465  1.0
  Al  Al9  1  0.766  0.946  0.542  1.0
  Al  Al10  1  0.542  0.766  0.946  1.0
  Al  Al11  1  0.054  0.465  0.237  1.0
  V  V12  1  0.723  0.128  0.899  1.0
  V  V13  1  0.611  0.203  0.433  1.0
  V  V14  1  0.899  0.723  0.128  1.0
  V  V15  1  0.433  0.611  0.203  1.0
  V  V16  1  0.203  0.433  0.611  1.0
  V  V17  1  0.128  0.899  0.723  1.0
  O  O18  1  0.693  0.989  0.019  1.0
  O  O19  1  0.954  0.296  0.015  1.0
  O  O20  1  0.748  0.082  0.429  1.0
  O  O21  1  0.587  0.249  0.923  1.0
  O  O22  1  0.381  0.047  0.358  1.0
  O  O23  1  0.720  0.380  0.662  1.0
  O  O24  1  0.923  0.587  0.249  1.0
  O  O25  1  0.606  0.308  0.280  1.0
  O  O26  1  0.970  0.670  0.643  1.0
  O  O27  1  0.015  0.954  0.296  1.0
  O  O28  1  0.670  0.643  0.970  1.0
  O  O29  1  0.308  0.280  0.606  1.0
  O  O30  1  0.989  0.019  0.693  1.0
  O  O31  1  0.358  0.381  0.047  1.0
  O  O32  1  0.662  0.720  0.380  1.0
  O  O33  1  0.380  0.662  0.720  1.0
  O  O34  1  0.047  0.358  0.381  1.0
  O  O35  1  0.429  0.748  0.082  1.0
  O  O36  1  0.280  0.606  0.308  1.0
  O  O37  1  0.643  0.970  0.670  1.0
  O  O38  1  0.082  0.429  0.748  1.0
  O  O39  1  0.019  0.693  0.989  1.0
  O  O40  1  0.249  0.923  0.587  1.0
  O  O41  1  0.296  0.015  0.954  1.0
[/CIF]
.