The material described by Li3V2(PO4)3 crystallizes in the monoclinic C2 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(3), one O(5), one O(7), and one O(8) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent O(3), two equivalent O(4), and two equivalent O(7) atoms. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to two equivalent O(11), two equivalent O(6), and two equivalent O(8) atoms. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(8), one O(9), and two equivalent O(12) atoms. There are two 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(7) 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, and corners with two equivalent P(4)O4 tetrahedra. In the second V site, V(2) is bonded to one O(10), one O(11), one O(12), one O(6), one O(8), and one O(9) 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, and corners with two equivalent P(4)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(5), one O(6), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-44°. In the second P site, P(2) is bonded to two equivalent O(10) and two equivalent O(7) atoms to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-46°. In the third P site, P(3) is bonded to two equivalent O(2) and two equivalent O(8) atoms to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-44°. In the fourth P site, P(4) is bonded to one O(1), one O(11), one O(12), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-42°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one P(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one P(3) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one V(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one V(1), and one P(4) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(3), one V(2), and one P(1) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one V(1), and one P(2) atom to form distorted OLi2VP trigonal pyramids that share  a cornercorner with one O(8)Li3VP trigonal bipyramid and  an edgeedge with one O(7)Li2VP trigonal pyramid. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Li(4), one V(2), and one P(3) atom to form distorted OLi3VP trigonal bipyramids that share  a cornercorner with one O(7)Li2VP trigonal pyramid and  an edgeedge with one O(8)Li3VP trigonal bipyramid. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(4), one V(2), and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(4), one V(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Li(4), one V(2), and one P(4) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(4), one V(2), and one P(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3V2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.636
_cell_length_b   8.636
_cell_length_c   8.627
_cell_angle_alpha   61.638
_cell_angle_beta   61.638
_cell_angle_gamma   61.506
_symmetry_Int_Tables_number   1
_cell_volume   471.256
_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  0.495  0.003  0.222  1.0
  Li  Li1  1  0.349  0.651  0.500  1.0
  Li  Li2  1  0.997  0.505  0.778  1.0
  Li  Li3  1  0.654  0.346  0.000  1.0
  Li  Li4  1  0.246  0.158  0.596  1.0
  Li  Li5  1  0.842  0.754  0.404  1.0
  V  V6  1  0.355  0.862  0.108  1.0
  V  V7  1  0.138  0.645  0.892  1.0
  V  V8  1  0.855  0.355  0.604  1.0
  V  V9  1  0.645  0.145  0.396  1.0
  P  P10  1  0.749  0.549  0.201  1.0
  P  P11  1  0.451  0.251  0.799  1.0
  P  P12  1  0.047  0.953  0.500  1.0
  P  P13  1  0.958  0.042  0.000  1.0
  P  P14  1  0.537  0.749  0.706  1.0
  P  P15  1  0.251  0.463  0.294  1.0
  O  O16  1  0.211  0.502  0.123  1.0
  O  O17  1  0.992  0.884  0.944  1.0
  O  O18  1  0.580  0.732  0.201  1.0
  O  O19  1  0.379  0.702  0.720  1.0
  O  O20  1  0.907  0.572  0.013  1.0
  O  O21  1  0.696  0.389  0.230  1.0
  O  O22  1  0.428  0.093  0.987  1.0
  O  O23  1  0.268  0.420  0.799  1.0
  O  O24  1  0.067  0.761  0.654  1.0
  O  O25  1  0.116  0.008  0.056  1.0
  O  O26  1  0.764  0.065  0.159  1.0
  O  O27  1  0.498  0.789  0.877  1.0
  O  O28  1  0.487  0.192  0.638  1.0
  O  O29  1  0.239  0.933  0.346  1.0
  O  O30  1  0.888  0.987  0.439  1.0
  O  O31  1  0.935  0.236  0.841  1.0
  O  O32  1  0.730  0.589  0.683  1.0
  O  O33  1  0.566  0.911  0.519  1.0
  O  O34  1  0.298  0.621  0.280  1.0
  O  O35  1  0.089  0.434  0.481  1.0
  O  O36  1  0.611  0.304  0.770  1.0
  O  O37  1  0.411  0.270  0.317  1.0
  O  O38  1  0.013  0.112  0.561  1.0
  O  O39  1  0.808  0.513  0.362  1.0
[/CIF]
.
The material described by Li3V2(PO4)3 crystallizes in the monoclinic C2 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(3), one O(5), one O(7), and one O(8) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent O(3), two equivalent O(4), and two equivalent O(7) atoms. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to two equivalent O(11), two equivalent O(6), and two equivalent O(8) atoms. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(8), one O(9), and two equivalent O(12) atoms. There are two 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(7) 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, and corners with two equivalent P(4)O4 tetrahedra. In the second V site, V(2) is bonded to one O(10), one O(11), one O(12), one O(6), one O(8), and one O(9) 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, and corners with two equivalent P(4)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(5), one O(6), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-44°. In the second P site, P(2) is bonded to two equivalent O(10) and two equivalent O(7) atoms to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-46°. In the third P site, P(3) is bonded to two equivalent O(2) and two equivalent O(8) atoms to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-44°. In the fourth P site, P(4) is bonded to one O(1), one O(11), one O(12), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-42°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one P(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one P(3) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one V(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one V(1), and one P(4) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(3), one V(2), and one P(1) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one V(1), and one P(2) atom to form distorted OLi2VP trigonal pyramids that share  a cornercorner with one O(8)Li3VP trigonal bipyramid and  an edgeedge with one O(7)Li2VP trigonal pyramid. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Li(4), one V(2), and one P(3) atom to form distorted OLi3VP trigonal bipyramids that share  a cornercorner with one O(7)Li2VP trigonal pyramid and  an edgeedge with one O(8)Li3VP trigonal bipyramid. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(4), one V(2), and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(4), one V(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Li(4), one V(2), and one P(4) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(4), one V(2), and one P(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3V2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.636
_cell_length_b   8.636
_cell_length_c   8.627
_cell_angle_alpha   61.638
_cell_angle_beta   61.638
_cell_angle_gamma   61.506
_symmetry_Int_Tables_number   1
_cell_volume   471.256
_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  0.495  0.003  0.222  1.0
  Li  Li1  1  0.349  0.651  0.500  1.0
  Li  Li2  1  0.997  0.505  0.778  1.0
  Li  Li3  1  0.654  0.346  0.000  1.0
  Li  Li4  1  0.246  0.158  0.596  1.0
  Li  Li5  1  0.842  0.754  0.404  1.0
  V  V6  1  0.355  0.862  0.108  1.0
  V  V7  1  0.138  0.645  0.892  1.0
  V  V8  1  0.855  0.355  0.604  1.0
  V  V9  1  0.645  0.145  0.396  1.0
  P  P10  1  0.749  0.549  0.201  1.0
  P  P11  1  0.451  0.251  0.799  1.0
  P  P12  1  0.047  0.953  0.500  1.0
  P  P13  1  0.958  0.042  0.000  1.0
  P  P14  1  0.537  0.749  0.706  1.0
  P  P15  1  0.251  0.463  0.294  1.0
  O  O16  1  0.211  0.502  0.123  1.0
  O  O17  1  0.992  0.884  0.944  1.0
  O  O18  1  0.580  0.732  0.201  1.0
  O  O19  1  0.379  0.702  0.720  1.0
  O  O20  1  0.907  0.572  0.013  1.0
  O  O21  1  0.696  0.389  0.230  1.0
  O  O22  1  0.428  0.093  0.987  1.0
  O  O23  1  0.268  0.420  0.799  1.0
  O  O24  1  0.067  0.761  0.654  1.0
  O  O25  1  0.116  0.008  0.056  1.0
  O  O26  1  0.764  0.065  0.159  1.0
  O  O27  1  0.498  0.789  0.877  1.0
  O  O28  1  0.487  0.192  0.638  1.0
  O  O29  1  0.239  0.933  0.346  1.0
  O  O30  1  0.888  0.987  0.439  1.0
  O  O31  1  0.935  0.236  0.841  1.0
  O  O32  1  0.730  0.589  0.683  1.0
  O  O33  1  0.566  0.911  0.519  1.0
  O  O34  1  0.298  0.621  0.280  1.0
  O  O35  1  0.089  0.434  0.481  1.0
  O  O36  1  0.611  0.304  0.770  1.0
  O  O37  1  0.411  0.270  0.317  1.0
  O  O38  1  0.013  0.112  0.561  1.0
  O  O39  1  0.808  0.513  0.362  1.0
[/CIF]
.