The crystal structure described by LiVPO4 is Chalcostibite-derived structured and crystallizes in the trigonal P31c space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with three equivalent V(1)O5 trigonal bipyramids. V(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(6) atom to form distorted VO5 trigonal bipyramids that share  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra, and edges with two equivalent V(1)O5 trigonal bipyramids. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(4) and three equivalent O(2) atoms to form PO4 tetrahedra that share corners with three equivalent Li(1)O4 tetrahedra and corners with six equivalent V(1)O5 trigonal bipyramids. In the second P site, P(2) is bonded to one O(5) and three equivalent O(1) atoms to form PO4 tetrahedra that share corners with six equivalent Li(1)O4 tetrahedra and corners with three equivalent V(1)O5 trigonal bipyramids. In the third P site, P(3) is bonded to one O(6) and three equivalent O(3) atoms to form PO4 tetrahedra that share corners with three equivalent Li(1)O4 tetrahedra and corners with six equivalent V(1)O5 trigonal bipyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(3) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to three equivalent V(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a tetrahedral geometry to three equivalent Li(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to three equivalent V(1) and one P(3) atom. is represented by the CIF card [CIF]
data_LiVPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.516
_cell_length_b   7.516
_cell_length_c   9.780
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   478.439
_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  0.202  0.950  0.254  1.0
  Li  Li1  1  0.050  0.252  0.254  1.0
  Li  Li2  1  0.252  0.050  0.754  1.0
  Li  Li3  1  0.748  0.798  0.254  1.0
  Li  Li4  1  0.798  0.748  0.754  1.0
  Li  Li5  1  0.950  0.202  0.754  1.0
  V  V6  1  0.055  0.575  0.476  1.0
  V  V7  1  0.520  0.945  0.476  1.0
  V  V8  1  0.425  0.480  0.476  1.0
  V  V9  1  0.480  0.425  0.976  1.0
  V  V10  1  0.575  0.055  0.976  1.0
  V  V11  1  0.945  0.520  0.976  1.0
  P  P12  1  0.333  0.667  0.177  1.0
  P  P13  1  0.000  0.000  0.002  1.0
  P  P14  1  0.000  0.000  0.502  1.0
  P  P15  1  0.333  0.667  0.768  1.0
  P  P16  1  0.667  0.333  0.677  1.0
  P  P17  1  0.667  0.333  0.268  1.0
  O  O18  1  0.103  0.878  0.446  1.0
  O  O19  1  0.170  0.719  0.127  1.0
  O  O20  1  0.377  0.880  0.815  1.0
  O  O21  1  0.120  0.497  0.815  1.0
  O  O22  1  0.281  0.451  0.127  1.0
  O  O23  1  0.333  0.667  0.341  1.0
  O  O24  1  0.000  0.000  0.160  1.0
  O  O25  1  0.000  0.000  0.660  1.0
  O  O26  1  0.333  0.667  0.606  1.0
  O  O27  1  0.122  0.225  0.446  1.0
  O  O28  1  0.549  0.830  0.127  1.0
  O  O29  1  0.225  0.122  0.946  1.0
  O  O30  1  0.503  0.623  0.815  1.0
  O  O31  1  0.775  0.897  0.446  1.0
  O  O32  1  0.451  0.281  0.627  1.0
  O  O33  1  0.497  0.120  0.315  1.0
  O  O34  1  0.623  0.503  0.315  1.0
  O  O35  1  0.830  0.549  0.627  1.0
  O  O36  1  0.667  0.333  0.841  1.0
  O  O37  1  0.667  0.333  0.106  1.0
  O  O38  1  0.897  0.775  0.946  1.0
  O  O39  1  0.719  0.170  0.627  1.0
  O  O40  1  0.880  0.377  0.315  1.0
  O  O41  1  0.878  0.103  0.946  1.0
[/CIF]
.
The crystal structure described by LiVPO4 is Chalcostibite-derived structured and crystallizes in the trigonal P31c space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with three equivalent V(1)O5 trigonal bipyramids. V(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(6) atom to form distorted VO5 trigonal bipyramids that share  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra, and edges with two equivalent V(1)O5 trigonal bipyramids. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(4) and three equivalent O(2) atoms to form PO4 tetrahedra that share corners with three equivalent Li(1)O4 tetrahedra and corners with six equivalent V(1)O5 trigonal bipyramids. In the second P site, P(2) is bonded to one O(5) and three equivalent O(1) atoms to form PO4 tetrahedra that share corners with six equivalent Li(1)O4 tetrahedra and corners with three equivalent V(1)O5 trigonal bipyramids. In the third P site, P(3) is bonded to one O(6) and three equivalent O(3) atoms to form PO4 tetrahedra that share corners with three equivalent Li(1)O4 tetrahedra and corners with six equivalent V(1)O5 trigonal bipyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(3) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to three equivalent V(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a tetrahedral geometry to three equivalent Li(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to three equivalent V(1) and one P(3) atom. is represented by the CIF card [CIF]
data_LiVPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.516
_cell_length_b   7.516
_cell_length_c   9.780
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   478.439
_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  0.202  0.950  0.254  1.0
  Li  Li1  1  0.050  0.252  0.254  1.0
  Li  Li2  1  0.252  0.050  0.754  1.0
  Li  Li3  1  0.748  0.798  0.254  1.0
  Li  Li4  1  0.798  0.748  0.754  1.0
  Li  Li5  1  0.950  0.202  0.754  1.0
  V  V6  1  0.055  0.575  0.476  1.0
  V  V7  1  0.520  0.945  0.476  1.0
  V  V8  1  0.425  0.480  0.476  1.0
  V  V9  1  0.480  0.425  0.976  1.0
  V  V10  1  0.575  0.055  0.976  1.0
  V  V11  1  0.945  0.520  0.976  1.0
  P  P12  1  0.333  0.667  0.177  1.0
  P  P13  1  0.000  0.000  0.002  1.0
  P  P14  1  0.000  0.000  0.502  1.0
  P  P15  1  0.333  0.667  0.768  1.0
  P  P16  1  0.667  0.333  0.677  1.0
  P  P17  1  0.667  0.333  0.268  1.0
  O  O18  1  0.103  0.878  0.446  1.0
  O  O19  1  0.170  0.719  0.127  1.0
  O  O20  1  0.377  0.880  0.815  1.0
  O  O21  1  0.120  0.497  0.815  1.0
  O  O22  1  0.281  0.451  0.127  1.0
  O  O23  1  0.333  0.667  0.341  1.0
  O  O24  1  0.000  0.000  0.160  1.0
  O  O25  1  0.000  0.000  0.660  1.0
  O  O26  1  0.333  0.667  0.606  1.0
  O  O27  1  0.122  0.225  0.446  1.0
  O  O28  1  0.549  0.830  0.127  1.0
  O  O29  1  0.225  0.122  0.946  1.0
  O  O30  1  0.503  0.623  0.815  1.0
  O  O31  1  0.775  0.897  0.446  1.0
  O  O32  1  0.451  0.281  0.627  1.0
  O  O33  1  0.497  0.120  0.315  1.0
  O  O34  1  0.623  0.503  0.315  1.0
  O  O35  1  0.830  0.549  0.627  1.0
  O  O36  1  0.667  0.333  0.841  1.0
  O  O37  1  0.667  0.333  0.106  1.0
  O  O38  1  0.897  0.775  0.946  1.0
  O  O39  1  0.719  0.170  0.627  1.0
  O  O40  1  0.880  0.377  0.315  1.0
  O  O41  1  0.878  0.103  0.946  1.0
[/CIF]
.