The material described by Li3V(PO4)2 crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(2), one O(4), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-74°. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(2), and one O(5) atom to form LiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-76°. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(6), and two equivalent O(9) atoms. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(12), one O(2), one O(4), and one O(5) atom. In the fifth Li site, Li(5) is bonded to one O(10), one O(11), one O(12), and one O(6) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-76°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(9) atoms to form distorted VO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the second V site, V(2) is bonded to one O(12), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra, and corners with two equivalent Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 27-55°. In the second P site, P(2) is bonded to one O(10), one O(12), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra, and corners with two equivalent Li(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 28-55°. In the third P site, P(3) is bonded to one O(1), one O(11), one O(4), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra, and corners with two equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-54°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one V(1), and one P(3) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(4), and one P(1) atom to form distorted corner-sharing OLi3P tetrahedra. In the third O site, O(3) is bonded in a bent 150 degrees geometry to 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 Li(4), one V(2), and one P(3) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), one V(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(3), one Li(5), one V(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(1), one Li(3), one V(1), and one P(2) atom. In the tenth O site, O(10) is bonded to one Li(2), one Li(4), one Li(5), and one P(2) atom to form distorted corner-sharing OLi3P tetrahedra. In the eleventh O site, O(11) is bonded to one Li(1), one Li(4), one Li(5), and one P(3) atom to form distorted corner-sharing OLi3P trigonal pyramids. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(4), one Li(5), one V(2), and one P(2) atom. is represented by the CIF card [CIF]
data_Li3V(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.162
_cell_length_b   8.450
_cell_length_c   8.474
_cell_angle_alpha   119.776
_cell_angle_beta   89.938
_cell_angle_gamma   90.468
_symmetry_Int_Tables_number   1
_cell_volume   445.081
_cell_formula_units_Z   3
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  0.336  0.311  0.969  1.0
  Li  Li1  1  0.337  0.657  0.693  1.0
  Li  Li2  1  0.500  0.000  0.000  1.0
  Li  Li3  1  0.492  0.671  0.337  1.0
  Li  Li4  1  0.668  0.961  0.655  1.0
  Li  Li5  1  0.332  0.039  0.345  1.0
  Li  Li6  1  0.508  0.329  0.663  1.0
  Li  Li7  1  0.663  0.343  0.307  1.0
  Li  Li8  1  0.664  0.689  0.031  1.0
  V  V9  1  0.000  0.000  0.000  1.0
  V  V10  1  0.924  0.668  0.334  1.0
  V  V11  1  0.076  0.332  0.666  1.0
  P  P12  1  0.233  0.353  0.313  1.0
  P  P13  1  0.233  0.961  0.650  1.0
  P  P14  1  0.235  0.690  0.043  1.0
  P  P15  1  0.765  0.310  0.957  1.0
  P  P16  1  0.767  0.039  0.350  1.0
  P  P17  1  0.767  0.647  0.687  1.0
  O  O18  1  0.793  0.201  0.060  1.0
  O  O19  1  0.413  0.400  0.241  1.0
  O  O20  1  0.069  0.449  0.285  1.0
  O  O21  1  0.752  0.516  0.107  1.0
  O  O22  1  0.740  0.596  0.483  1.0
  O  O23  1  0.799  0.859  0.798  1.0
  O  O24  1  0.077  0.731  0.178  1.0
  O  O25  1  0.070  0.833  0.555  1.0
  O  O26  1  0.201  0.064  0.861  1.0
  O  O27  1  0.413  0.846  0.607  1.0
  O  O28  1  0.419  0.755  0.153  1.0
  O  O29  1  0.742  0.888  0.404  1.0
  O  O30  1  0.258  0.112  0.596  1.0
  O  O31  1  0.581  0.245  0.847  1.0
  O  O32  1  0.587  0.154  0.393  1.0
  O  O33  1  0.799  0.936  0.139  1.0
  O  O34  1  0.930  0.167  0.445  1.0
  O  O35  1  0.923  0.269  0.822  1.0
  O  O36  1  0.201  0.141  0.202  1.0
  O  O37  1  0.260  0.404  0.517  1.0
  O  O38  1  0.248  0.484  0.893  1.0
  O  O39  1  0.931  0.551  0.715  1.0
  O  O40  1  0.587  0.600  0.759  1.0
  O  O41  1  0.207  0.799  0.940  1.0
[/CIF]
.
The material described by Li3V(PO4)2 crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(2), one O(4), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-74°. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(2), and one O(5) atom to form LiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-76°. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(6), and two equivalent O(9) atoms. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(12), one O(2), one O(4), and one O(5) atom. In the fifth Li site, Li(5) is bonded to one O(10), one O(11), one O(12), and one O(6) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-76°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(9) atoms to form distorted VO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the second V site, V(2) is bonded to one O(12), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra, and corners with two equivalent Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 27-55°. In the second P site, P(2) is bonded to one O(10), one O(12), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra, and corners with two equivalent Li(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 28-55°. In the third P site, P(3) is bonded to one O(1), one O(11), one O(4), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra, and corners with two equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-54°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one V(1), and one P(3) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(4), and one P(1) atom to form distorted corner-sharing OLi3P tetrahedra. In the third O site, O(3) is bonded in a bent 150 degrees geometry to 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 Li(4), one V(2), and one P(3) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), one V(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(3), one Li(5), one V(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(1), one Li(3), one V(1), and one P(2) atom. In the tenth O site, O(10) is bonded to one Li(2), one Li(4), one Li(5), and one P(2) atom to form distorted corner-sharing OLi3P tetrahedra. In the eleventh O site, O(11) is bonded to one Li(1), one Li(4), one Li(5), and one P(3) atom to form distorted corner-sharing OLi3P trigonal pyramids. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(4), one Li(5), one V(2), and one P(2) atom. is represented by the CIF card [CIF]
data_Li3V(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.162
_cell_length_b   8.450
_cell_length_c   8.474
_cell_angle_alpha   119.776
_cell_angle_beta   89.938
_cell_angle_gamma   90.468
_symmetry_Int_Tables_number   1
_cell_volume   445.081
_cell_formula_units_Z   3
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  0.336  0.311  0.969  1.0
  Li  Li1  1  0.337  0.657  0.693  1.0
  Li  Li2  1  0.500  0.000  0.000  1.0
  Li  Li3  1  0.492  0.671  0.337  1.0
  Li  Li4  1  0.668  0.961  0.655  1.0
  Li  Li5  1  0.332  0.039  0.345  1.0
  Li  Li6  1  0.508  0.329  0.663  1.0
  Li  Li7  1  0.663  0.343  0.307  1.0
  Li  Li8  1  0.664  0.689  0.031  1.0
  V  V9  1  0.000  0.000  0.000  1.0
  V  V10  1  0.924  0.668  0.334  1.0
  V  V11  1  0.076  0.332  0.666  1.0
  P  P12  1  0.233  0.353  0.313  1.0
  P  P13  1  0.233  0.961  0.650  1.0
  P  P14  1  0.235  0.690  0.043  1.0
  P  P15  1  0.765  0.310  0.957  1.0
  P  P16  1  0.767  0.039  0.350  1.0
  P  P17  1  0.767  0.647  0.687  1.0
  O  O18  1  0.793  0.201  0.060  1.0
  O  O19  1  0.413  0.400  0.241  1.0
  O  O20  1  0.069  0.449  0.285  1.0
  O  O21  1  0.752  0.516  0.107  1.0
  O  O22  1  0.740  0.596  0.483  1.0
  O  O23  1  0.799  0.859  0.798  1.0
  O  O24  1  0.077  0.731  0.178  1.0
  O  O25  1  0.070  0.833  0.555  1.0
  O  O26  1  0.201  0.064  0.861  1.0
  O  O27  1  0.413  0.846  0.607  1.0
  O  O28  1  0.419  0.755  0.153  1.0
  O  O29  1  0.742  0.888  0.404  1.0
  O  O30  1  0.258  0.112  0.596  1.0
  O  O31  1  0.581  0.245  0.847  1.0
  O  O32  1  0.587  0.154  0.393  1.0
  O  O33  1  0.799  0.936  0.139  1.0
  O  O34  1  0.930  0.167  0.445  1.0
  O  O35  1  0.923  0.269  0.822  1.0
  O  O36  1  0.201  0.141  0.202  1.0
  O  O37  1  0.260  0.404  0.517  1.0
  O  O38  1  0.248  0.484  0.893  1.0
  O  O39  1  0.931  0.551  0.715  1.0
  O  O40  1  0.587  0.600  0.759  1.0
  O  O41  1  0.207  0.799  0.940  1.0
[/CIF]
.