The compound described by Li3V3(PO4)4 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(16), one O(4), one O(5), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one P(2)O4 tetrahedra, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°. In the second Li site, Li(2) is bonded to one O(14), one O(15), one O(4), one O(6), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°. In the third Li site, Li(3) is bonded to one O(11), one O(13), one O(2), one O(7), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one P(3)O4 tetrahedra, and  an edgeedge with one V(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(13), one O(3), and one O(7) atom to form VO5 trigonal bipyramids that share  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one P(4)O4 tetrahedra, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. In the second V site, V(2) is bonded to one O(10), one O(11), one O(12), one O(2), one O(3), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid,  an edgeedge with one Li(3)O5 trigonal bipyramid, and  an edgeedge with one V(1)O5 trigonal bipyramid. In the third V site, V(3) is bonded to one O(1), one O(14), one O(15), one O(16), one O(5), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one V(1)O5 trigonal bipyramid,  an edgeedge with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O5 trigonal bipyramid. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(15), one O(6), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid,  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 37-52°. In the second P site, P(2) is bonded to one O(10), one O(12), one O(5), 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,  a cornercorner with one Li(3)O5 trigonal bipyramid, corners with two equivalent V(1)O5 trigonal bipyramids, and  an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 31-52°. In the third P site, P(3) is bonded to one O(11), one O(13), one O(14), and one O(2) atom to form PO4 tetrahedra that share  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one V(1)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 29-49°. In the fourth P site, P(4) is bonded to one O(1), one O(16), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid, corners with two equivalent Li(1)O5 trigonal bipyramids, and  an edgeedge with one V(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 36-52°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(1), one V(3), and one P(4) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one Li(3), one V(2), and one P(3) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one V(1), one V(2), and one P(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one P(4) atom. In the fifth O site, O(5) is bonded in a T-shaped geometry to one Li(1), one V(3), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(2), one V(3), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(3), one V(2), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(3), one V(2), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(2), one V(3), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(2), one V(3), and one P(1) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Li(1), one V(3), and one P(4) atom. is represented by the CIF file [CIF]
data_Li3V3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.114
_cell_length_b   7.670
_cell_length_c   10.199
_cell_angle_alpha   85.718
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   632.972
_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  0.631  0.158  0.171  1.0
  Li  Li1  1  0.367  0.348  0.076  1.0
  Li  Li2  1  0.867  0.652  0.924  1.0
  Li  Li3  1  0.131  0.842  0.829  1.0
  Li  Li4  1  0.859  0.639  0.422  1.0
  Li  Li5  1  0.359  0.361  0.578  1.0
  V  V6  1  0.640  0.143  0.678  1.0
  V  V7  1  0.511  0.741  0.370  1.0
  V  V8  1  0.140  0.857  0.322  1.0
  V  V9  1  0.495  0.736  0.875  1.0
  V  V10  1  0.995  0.264  0.125  1.0
  V  V11  1  0.011  0.259  0.630  1.0
  P  P12  1  0.188  0.450  0.859  1.0
  P  P13  1  0.303  0.950  0.606  1.0
  P  P14  1  0.699  0.548  0.646  1.0
  P  P15  1  0.688  0.550  0.141  1.0
  P  P16  1  0.315  0.949  0.099  1.0
  P  P17  1  0.815  0.051  0.901  1.0
  P  P18  1  0.199  0.452  0.354  1.0
  P  P19  1  0.803  0.050  0.394  1.0
  O  O20  1  0.135  0.003  0.152  1.0
  O  O21  1  0.142  0.318  0.465  1.0
  O  O22  1  0.854  0.193  0.783  1.0
  O  O23  1  0.430  0.101  0.092  1.0
  O  O24  1  0.859  0.193  0.291  1.0
  O  O25  1  0.570  0.399  0.156  1.0
  O  O26  1  0.359  0.807  0.709  1.0
  O  O27  1  0.425  0.105  0.594  1.0
  O  O28  1  0.636  0.693  0.032  1.0
  O  O29  1  0.696  0.645  0.274  1.0
  O  O30  1  0.804  0.130  0.534  1.0
  O  O31  1  0.070  0.601  0.844  1.0
  O  O32  1  0.136  0.307  0.968  1.0
  O  O33  1  0.872  0.486  0.606  1.0
  O  O34  1  0.629  0.987  0.358  1.0
  O  O35  1  0.579  0.387  0.655  1.0
  O  O36  1  0.191  0.365  0.223  1.0
  O  O37  1  0.642  0.682  0.535  1.0
  O  O38  1  0.367  0.505  0.896  1.0
  O  O39  1  0.354  0.807  0.217  1.0
  O  O40  1  0.867  0.495  0.104  1.0
  O  O41  1  0.304  0.870  0.466  1.0
  O  O42  1  0.805  0.144  0.029  1.0
  O  O43  1  0.196  0.355  0.726  1.0
  O  O44  1  0.635  0.997  0.848  1.0
  O  O45  1  0.691  0.635  0.777  1.0
  O  O46  1  0.305  0.856  0.971  1.0
  O  O47  1  0.079  0.613  0.345  1.0
  O  O48  1  0.925  0.895  0.406  1.0
  O  O49  1  0.930  0.899  0.908  1.0
  O  O50  1  0.129  0.013  0.642  1.0
  O  O51  1  0.372  0.514  0.394  1.0
[/CIF]
.
The compound described by Li3V3(PO4)4 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(16), one O(4), one O(5), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one P(2)O4 tetrahedra, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°. In the second Li site, Li(2) is bonded to one O(14), one O(15), one O(4), one O(6), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°. In the third Li site, Li(3) is bonded to one O(11), one O(13), one O(2), one O(7), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one P(3)O4 tetrahedra, and  an edgeedge with one V(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(13), one O(3), and one O(7) atom to form VO5 trigonal bipyramids that share  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one P(4)O4 tetrahedra, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. In the second V site, V(2) is bonded to one O(10), one O(11), one O(12), one O(2), one O(3), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid,  an edgeedge with one Li(3)O5 trigonal bipyramid, and  an edgeedge with one V(1)O5 trigonal bipyramid. In the third V site, V(3) is bonded to one O(1), one O(14), one O(15), one O(16), one O(5), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one V(1)O5 trigonal bipyramid,  an edgeedge with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O5 trigonal bipyramid. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(15), one O(6), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid,  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 37-52°. In the second P site, P(2) is bonded to one O(10), one O(12), one O(5), 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,  a cornercorner with one Li(3)O5 trigonal bipyramid, corners with two equivalent V(1)O5 trigonal bipyramids, and  an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 31-52°. In the third P site, P(3) is bonded to one O(11), one O(13), one O(14), and one O(2) atom to form PO4 tetrahedra that share  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one V(1)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 29-49°. In the fourth P site, P(4) is bonded to one O(1), one O(16), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid, corners with two equivalent Li(1)O5 trigonal bipyramids, and  an edgeedge with one V(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 36-52°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(1), one V(3), and one P(4) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one Li(3), one V(2), and one P(3) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one V(1), one V(2), and one P(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one P(4) atom. In the fifth O site, O(5) is bonded in a T-shaped geometry to one Li(1), one V(3), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(2), one V(3), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(3), one V(2), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(3), one V(2), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(2), one V(3), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(2), one V(3), and one P(1) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Li(1), one V(3), and one P(4) atom. is represented by the CIF file [CIF]
data_Li3V3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.114
_cell_length_b   7.670
_cell_length_c   10.199
_cell_angle_alpha   85.718
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   632.972
_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  0.631  0.158  0.171  1.0
  Li  Li1  1  0.367  0.348  0.076  1.0
  Li  Li2  1  0.867  0.652  0.924  1.0
  Li  Li3  1  0.131  0.842  0.829  1.0
  Li  Li4  1  0.859  0.639  0.422  1.0
  Li  Li5  1  0.359  0.361  0.578  1.0
  V  V6  1  0.640  0.143  0.678  1.0
  V  V7  1  0.511  0.741  0.370  1.0
  V  V8  1  0.140  0.857  0.322  1.0
  V  V9  1  0.495  0.736  0.875  1.0
  V  V10  1  0.995  0.264  0.125  1.0
  V  V11  1  0.011  0.259  0.630  1.0
  P  P12  1  0.188  0.450  0.859  1.0
  P  P13  1  0.303  0.950  0.606  1.0
  P  P14  1  0.699  0.548  0.646  1.0
  P  P15  1  0.688  0.550  0.141  1.0
  P  P16  1  0.315  0.949  0.099  1.0
  P  P17  1  0.815  0.051  0.901  1.0
  P  P18  1  0.199  0.452  0.354  1.0
  P  P19  1  0.803  0.050  0.394  1.0
  O  O20  1  0.135  0.003  0.152  1.0
  O  O21  1  0.142  0.318  0.465  1.0
  O  O22  1  0.854  0.193  0.783  1.0
  O  O23  1  0.430  0.101  0.092  1.0
  O  O24  1  0.859  0.193  0.291  1.0
  O  O25  1  0.570  0.399  0.156  1.0
  O  O26  1  0.359  0.807  0.709  1.0
  O  O27  1  0.425  0.105  0.594  1.0
  O  O28  1  0.636  0.693  0.032  1.0
  O  O29  1  0.696  0.645  0.274  1.0
  O  O30  1  0.804  0.130  0.534  1.0
  O  O31  1  0.070  0.601  0.844  1.0
  O  O32  1  0.136  0.307  0.968  1.0
  O  O33  1  0.872  0.486  0.606  1.0
  O  O34  1  0.629  0.987  0.358  1.0
  O  O35  1  0.579  0.387  0.655  1.0
  O  O36  1  0.191  0.365  0.223  1.0
  O  O37  1  0.642  0.682  0.535  1.0
  O  O38  1  0.367  0.505  0.896  1.0
  O  O39  1  0.354  0.807  0.217  1.0
  O  O40  1  0.867  0.495  0.104  1.0
  O  O41  1  0.304  0.870  0.466  1.0
  O  O42  1  0.805  0.144  0.029  1.0
  O  O43  1  0.196  0.355  0.726  1.0
  O  O44  1  0.635  0.997  0.848  1.0
  O  O45  1  0.691  0.635  0.777  1.0
  O  O46  1  0.305  0.856  0.971  1.0
  O  O47  1  0.079  0.613  0.345  1.0
  O  O48  1  0.925  0.895  0.406  1.0
  O  O49  1  0.930  0.899  0.908  1.0
  O  O50  1  0.129  0.013  0.642  1.0
  O  O51  1  0.372  0.514  0.394  1.0
[/CIF]
.