The material structure described by LiVPO4 crystallizes in the orthorhombic Pna2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(5), one O(6), and one O(9) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with three equivalent V(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 70-79°. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(3), and one O(4) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with three equivalent V(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 70-78°. In the third Li site, Li(3) is bonded to one O(11), one O(12), one O(7), and one O(8) atom to form distorted LiO4 tetrahedra that share corners with three equivalent V(2)O6 octahedra, corners with three equivalent V(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 71-78°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form VO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra, and  an edgeedge with one V(3)O6 octahedra. In the second V site, V(2) is bonded to one O(10), one O(11), one O(12), one O(5), one O(6), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra, and  an edgeedge with one V(3)O6 octahedra. In the third V site, V(3) is bonded to one O(11), one O(12), one O(3), one O(4), one O(7), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra, and  an edgeedge with one V(2)O6 octahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with three equivalent V(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the second P site, P(2) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with three equivalent V(1)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the third P site, P(3) is bonded to one O(10), one O(11), one O(12), and one O(9) atom to form PO4 tetrahedra that share corners with three equivalent V(2)O6 octahedra, corners with three equivalent V(3)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-52°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one P(1) 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(2) atom. In the third O site, O(3) is bonded to one Li(2), one V(1), one V(3), and one P(2) atom to form a mixture of distorted corner and edge-sharing OLiV2P tetrahedra. In the fourth O site, O(4) is bonded to one Li(2), one V(1), one V(3), and one P(2) atom to form a mixture of distorted corner and edge-sharing OLiV2P tetrahedra. In the fifth O site, O(5) is bonded to one Li(1), one V(1), one V(2), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLiV2P tetrahedra. In the sixth O site, O(6) is bonded to one Li(1), one V(1), one V(2), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLiV2P tetrahedra. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(3), one V(3), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(3), one V(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one V(3), and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one P(3) atom. In the eleventh O site, O(11) is bonded to one Li(3), one V(2), one V(3), and one P(3) atom to form a mixture of distorted corner and edge-sharing OLiV2P tetrahedra. In the twelfth O site, O(12) is bonded to one Li(3), one V(2), one V(3), and one P(3) atom to form a mixture of distorted corner and edge-sharing OLiV2P tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.069
_cell_length_b   5.069
_cell_length_c   6.304
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   113.481
_symmetry_Int_Tables_number   1
_cell_volume   148.546
_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
  Li  Li0  1  0.683  0.847  0.750  1.0
  Li  Li1  1  0.347  0.183  0.250  1.0
  O  O2  1  0.266  0.262  0.952  1.0
  O  O3  1  0.256  0.821  0.750  1.0
  O  O4  1  0.706  0.271  0.750  1.0
  O  O5  1  0.266  0.262  0.548  1.0
  O  O6  1  0.762  0.766  0.452  1.0
  O  O7  1  0.321  0.756  0.250  1.0
  O  O8  1  0.771  0.206  0.250  1.0
  O  O9  1  0.762  0.766  0.048  1.0
  P  P10  1  0.367  0.161  0.750  1.0
  P  P11  1  0.661  0.867  0.250  1.0
  V  V12  1  0.014  0.514  1.000  1.0
  V  V13  1  0.014  0.514  0.500  1.0
[/CIF]
.
The material structure described by LiVPO4 crystallizes in the orthorhombic Pna2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(5), one O(6), and one O(9) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with three equivalent V(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 70-79°. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(3), and one O(4) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with three equivalent V(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 70-78°. In the third Li site, Li(3) is bonded to one O(11), one O(12), one O(7), and one O(8) atom to form distorted LiO4 tetrahedra that share corners with three equivalent V(2)O6 octahedra, corners with three equivalent V(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 71-78°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form VO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra, and  an edgeedge with one V(3)O6 octahedra. In the second V site, V(2) is bonded to one O(10), one O(11), one O(12), one O(5), one O(6), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra, and  an edgeedge with one V(3)O6 octahedra. In the third V site, V(3) is bonded to one O(11), one O(12), one O(3), one O(4), one O(7), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra, and  an edgeedge with one V(2)O6 octahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with three equivalent V(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the second P site, P(2) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with three equivalent V(1)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the third P site, P(3) is bonded to one O(10), one O(11), one O(12), and one O(9) atom to form PO4 tetrahedra that share corners with three equivalent V(2)O6 octahedra, corners with three equivalent V(3)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-52°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one P(1) 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(2) atom. In the third O site, O(3) is bonded to one Li(2), one V(1), one V(3), and one P(2) atom to form a mixture of distorted corner and edge-sharing OLiV2P tetrahedra. In the fourth O site, O(4) is bonded to one Li(2), one V(1), one V(3), and one P(2) atom to form a mixture of distorted corner and edge-sharing OLiV2P tetrahedra. In the fifth O site, O(5) is bonded to one Li(1), one V(1), one V(2), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLiV2P tetrahedra. In the sixth O site, O(6) is bonded to one Li(1), one V(1), one V(2), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLiV2P tetrahedra. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(3), one V(3), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(3), one V(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one V(3), and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one P(3) atom. In the eleventh O site, O(11) is bonded to one Li(3), one V(2), one V(3), and one P(3) atom to form a mixture of distorted corner and edge-sharing OLiV2P tetrahedra. In the twelfth O site, O(12) is bonded to one Li(3), one V(2), one V(3), and one P(3) atom to form a mixture of distorted corner and edge-sharing OLiV2P tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.069
_cell_length_b   5.069
_cell_length_c   6.304
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   113.481
_symmetry_Int_Tables_number   1
_cell_volume   148.546
_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
  Li  Li0  1  0.683  0.847  0.750  1.0
  Li  Li1  1  0.347  0.183  0.250  1.0
  O  O2  1  0.266  0.262  0.952  1.0
  O  O3  1  0.256  0.821  0.750  1.0
  O  O4  1  0.706  0.271  0.750  1.0
  O  O5  1  0.266  0.262  0.548  1.0
  O  O6  1  0.762  0.766  0.452  1.0
  O  O7  1  0.321  0.756  0.250  1.0
  O  O8  1  0.771  0.206  0.250  1.0
  O  O9  1  0.762  0.766  0.048  1.0
  P  P10  1  0.367  0.161  0.750  1.0
  P  P11  1  0.661  0.867  0.250  1.0
  V  V12  1  0.014  0.514  1.000  1.0
  V  V13  1  0.014  0.514  0.500  1.0
[/CIF]
.