The material structure described by LiVPO4 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), one O(7), and two equivalent O(1) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra, and  an edgeedge with one Li(1)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(2), one O(3), one O(6), and one O(8) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(4), one O(6), one O(7), one O(8), and two equivalent O(5) atoms to form distorted VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one P(2)O4 tetrahedra, and  an edgeedge with one Li(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(3), one O(4), one O(6), and one O(8) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra and corners with four equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-60°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one V(2), and one P(1) atom to form distorted OLi2VP trigonal pyramids that share  a cornercorner with one O(8)LiV2P trigonal pyramid, corners with two equivalent O(2)Li2VP trigonal pyramids,  an edgeedge with one O(1)Li2VP trigonal pyramid, and  an edgeedge with one O(2)Li2VP trigonal pyramid. In the second O site, O(2) is bonded to one Li(1), one Li(2), one V(2), and one P(1) atom to form distorted OLi2VP trigonal pyramids that share corners with two equivalent O(1)Li2VP trigonal pyramids, corners with two equivalent O(8)LiV2P trigonal pyramids, and  an edgeedge with one O(1)Li2VP trigonal pyramid. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one V(1), one V(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent V(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(2), one V(1), one V(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(2) atom. In the eighth O site, O(8) is bonded to one Li(2), one V(1), one V(2), and one P(2) atom to form distorted corner-sharing OLiV2P trigonal pyramids. is represented by the CIF card [CIF]
data_LiVPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.513
_cell_length_b   6.493
_cell_length_c   9.469
_cell_angle_alpha   107.263
_cell_angle_beta   78.458
_cell_angle_gamma   103.698
_symmetry_Int_Tables_number   1
_cell_volume   311.376
_cell_formula_units_Z   4
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  0.306  0.360  0.101  1.0
  Li  Li1  1  0.694  0.640  0.899  1.0
  Li  Li2  1  0.794  0.483  0.251  1.0
  Li  Li3  1  0.206  0.517  0.749  1.0
  V  V4  1  0.226  0.167  0.415  1.0
  V  V5  1  0.774  0.833  0.585  1.0
  V  V6  1  0.723  0.954  0.216  1.0
  V  V7  1  0.277  0.046  0.784  1.0
  P  P8  1  0.185  0.815  0.076  1.0
  P  P9  1  0.815  0.185  0.924  1.0
  P  P10  1  0.325  0.694  0.448  1.0
  P  P11  1  0.675  0.306  0.552  1.0
  O  O12  1  0.397  0.722  0.110  1.0
  O  O13  1  0.603  0.278  0.890  1.0
  O  O14  1  0.914  0.680  0.106  1.0
  O  O15  1  0.086  0.320  0.894  1.0
  O  O16  1  0.760  0.184  0.091  1.0
  O  O17  1  0.240  0.816  0.909  1.0
  O  O18  1  0.168  0.053  0.180  1.0
  O  O19  1  0.832  0.947  0.820  1.0
  O  O20  1  0.150  0.846  0.445  1.0
  O  O21  1  0.850  0.154  0.555  1.0
  O  O22  1  0.606  0.756  0.376  1.0
  O  O23  1  0.394  0.244  0.624  1.0
  O  O24  1  0.215  0.460  0.365  1.0
  O  O25  1  0.785  0.540  0.635  1.0
  O  O26  1  0.646  0.272  0.384  1.0
  O  O27  1  0.354  0.728  0.616  1.0
[/CIF]
.
The material structure described by LiVPO4 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), one O(7), and two equivalent O(1) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra, and  an edgeedge with one Li(1)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(2), one O(3), one O(6), and one O(8) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(4), one O(6), one O(7), one O(8), and two equivalent O(5) atoms to form distorted VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one P(2)O4 tetrahedra, and  an edgeedge with one Li(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(3), one O(4), one O(6), and one O(8) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra and corners with four equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-60°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one V(2), and one P(1) atom to form distorted OLi2VP trigonal pyramids that share  a cornercorner with one O(8)LiV2P trigonal pyramid, corners with two equivalent O(2)Li2VP trigonal pyramids,  an edgeedge with one O(1)Li2VP trigonal pyramid, and  an edgeedge with one O(2)Li2VP trigonal pyramid. In the second O site, O(2) is bonded to one Li(1), one Li(2), one V(2), and one P(1) atom to form distorted OLi2VP trigonal pyramids that share corners with two equivalent O(1)Li2VP trigonal pyramids, corners with two equivalent O(8)LiV2P trigonal pyramids, and  an edgeedge with one O(1)Li2VP trigonal pyramid. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one V(1), one V(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent V(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(2), one V(1), one V(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(2) atom. In the eighth O site, O(8) is bonded to one Li(2), one V(1), one V(2), and one P(2) atom to form distorted corner-sharing OLiV2P trigonal pyramids. is represented by the CIF card [CIF]
data_LiVPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.513
_cell_length_b   6.493
_cell_length_c   9.469
_cell_angle_alpha   107.263
_cell_angle_beta   78.458
_cell_angle_gamma   103.698
_symmetry_Int_Tables_number   1
_cell_volume   311.376
_cell_formula_units_Z   4
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  0.306  0.360  0.101  1.0
  Li  Li1  1  0.694  0.640  0.899  1.0
  Li  Li2  1  0.794  0.483  0.251  1.0
  Li  Li3  1  0.206  0.517  0.749  1.0
  V  V4  1  0.226  0.167  0.415  1.0
  V  V5  1  0.774  0.833  0.585  1.0
  V  V6  1  0.723  0.954  0.216  1.0
  V  V7  1  0.277  0.046  0.784  1.0
  P  P8  1  0.185  0.815  0.076  1.0
  P  P9  1  0.815  0.185  0.924  1.0
  P  P10  1  0.325  0.694  0.448  1.0
  P  P11  1  0.675  0.306  0.552  1.0
  O  O12  1  0.397  0.722  0.110  1.0
  O  O13  1  0.603  0.278  0.890  1.0
  O  O14  1  0.914  0.680  0.106  1.0
  O  O15  1  0.086  0.320  0.894  1.0
  O  O16  1  0.760  0.184  0.091  1.0
  O  O17  1  0.240  0.816  0.909  1.0
  O  O18  1  0.168  0.053  0.180  1.0
  O  O19  1  0.832  0.947  0.820  1.0
  O  O20  1  0.150  0.846  0.445  1.0
  O  O21  1  0.850  0.154  0.555  1.0
  O  O22  1  0.606  0.756  0.376  1.0
  O  O23  1  0.394  0.244  0.624  1.0
  O  O24  1  0.215  0.460  0.365  1.0
  O  O25  1  0.785  0.540  0.635  1.0
  O  O26  1  0.646  0.272  0.384  1.0
  O  O27  1  0.354  0.728  0.616  1.0
[/CIF]
.