The material structure described by LiV2(PO4)2 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form LiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-67°. 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), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent V(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-67°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one O(5), one O(7), and one O(8) atom to form VO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent V(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-64°. 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(5) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, and  an edgeedge with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-60°. In the second P site, P(2) is bonded to one O(4), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, and  an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one V(1), one V(2), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one V(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one V(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), one V(2), and one P(2) atom. is represented by the CIF file [CIF]
data_LiV2(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.329
_cell_length_b   4.839
_cell_length_c   5.933
_cell_angle_alpha   89.061
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   296.495
_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  0.250  0.503  0.233  1.0
  Li  Li1  1  0.750  0.997  0.767  1.0
  V  V2  1  0.026  0.979  0.002  1.0
  V  V3  1  0.476  0.031  0.499  1.0
  V  V4  1  0.526  0.521  0.998  1.0
  V  V5  1  0.976  0.469  0.501  1.0
  P  P6  1  0.158  0.901  0.503  1.0
  P  P7  1  0.345  0.076  0.001  1.0
  P  P8  1  0.658  0.599  0.497  1.0
  P  P9  1  0.845  0.424  0.999  1.0
  O  O10  1  0.079  0.762  0.700  1.0
  O  O11  1  0.091  0.744  0.298  1.0
  O  O12  1  0.140  0.215  0.489  1.0
  O  O13  1  0.208  0.190  0.008  1.0
  O  O14  1  0.301  0.816  0.500  1.0
  O  O15  1  0.354  0.762  0.015  1.0
  O  O16  1  0.424  0.200  0.795  1.0
  O  O17  1  0.420  0.219  0.208  1.0
  O  O18  1  0.579  0.738  0.300  1.0
  O  O19  1  0.591  0.756  0.702  1.0
  O  O20  1  0.640  0.285  0.511  1.0
  O  O21  1  0.708  0.310  0.992  1.0
  O  O22  1  0.801  0.684  0.500  1.0
  O  O23  1  0.854  0.738  0.985  1.0
  O  O24  1  0.924  0.300  0.205  1.0
  O  O25  1  0.920  0.281  0.792  1.0
[/CIF]
.
The material structure described by LiV2(PO4)2 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form LiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-67°. 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), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent V(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-67°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one O(5), one O(7), and one O(8) atom to form VO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent V(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-64°. 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(5) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, and  an edgeedge with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-60°. In the second P site, P(2) is bonded to one O(4), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, and  an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one V(1), one V(2), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one V(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one V(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), one V(2), and one P(2) atom. is represented by the CIF file [CIF]
data_LiV2(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.329
_cell_length_b   4.839
_cell_length_c   5.933
_cell_angle_alpha   89.061
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   296.495
_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  0.250  0.503  0.233  1.0
  Li  Li1  1  0.750  0.997  0.767  1.0
  V  V2  1  0.026  0.979  0.002  1.0
  V  V3  1  0.476  0.031  0.499  1.0
  V  V4  1  0.526  0.521  0.998  1.0
  V  V5  1  0.976  0.469  0.501  1.0
  P  P6  1  0.158  0.901  0.503  1.0
  P  P7  1  0.345  0.076  0.001  1.0
  P  P8  1  0.658  0.599  0.497  1.0
  P  P9  1  0.845  0.424  0.999  1.0
  O  O10  1  0.079  0.762  0.700  1.0
  O  O11  1  0.091  0.744  0.298  1.0
  O  O12  1  0.140  0.215  0.489  1.0
  O  O13  1  0.208  0.190  0.008  1.0
  O  O14  1  0.301  0.816  0.500  1.0
  O  O15  1  0.354  0.762  0.015  1.0
  O  O16  1  0.424  0.200  0.795  1.0
  O  O17  1  0.420  0.219  0.208  1.0
  O  O18  1  0.579  0.738  0.300  1.0
  O  O19  1  0.591  0.756  0.702  1.0
  O  O20  1  0.640  0.285  0.511  1.0
  O  O21  1  0.708  0.310  0.992  1.0
  O  O22  1  0.801  0.684  0.500  1.0
  O  O23  1  0.854  0.738  0.985  1.0
  O  O24  1  0.924  0.300  0.205  1.0
  O  O25  1  0.920  0.281  0.792  1.0
[/CIF]
.