The material described by Li2V3(P2O7)2 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(5), one O(6), and one O(7) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent V(2)O6 octahedra. In the second V site, V(2) is bonded to one O(1), one O(5), one O(6), one O(7), and two equivalent O(2) atoms to form VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra, and  an edgeedge with one V(2)O6 octahedra. 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(4) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-60°. In the second P site, P(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-58°. There are seven inequivalent O sites. In the first O site, O(1) 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 second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent 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(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one V(1), one V(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2V3(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.938
_cell_length_b   7.433
_cell_length_c   9.619
_cell_angle_alpha   69.725
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   532.439
_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  0.580  0.706  0.857  1.0
  Li  Li1  1  0.920  0.706  0.357  1.0
  Li  Li2  1  0.080  0.294  0.643  1.0
  Li  Li3  1  0.420  0.294  0.143  1.0
  V  V4  1  0.000  0.000  0.500  1.0
  V  V5  1  0.630  0.809  0.521  1.0
  V  V6  1  0.500  0.000  0.000  1.0
  V  V7  1  0.870  0.809  0.021  1.0
  V  V8  1  0.130  0.191  0.979  1.0
  V  V9  1  0.370  0.191  0.479  1.0
  P  P10  1  0.203  0.880  0.808  1.0
  P  P11  1  0.297  0.880  0.308  1.0
  P  P12  1  0.948  0.598  0.781  1.0
  P  P13  1  0.448  0.402  0.719  1.0
  P  P14  1  0.552  0.598  0.281  1.0
  P  P15  1  0.052  0.402  0.219  1.0
  P  P16  1  0.703  0.120  0.692  1.0
  P  P17  1  0.797  0.120  0.192  1.0
  O  O18  1  0.704  0.989  0.858  1.0
  O  O19  1  0.079  0.961  0.894  1.0
  O  O20  1  0.375  0.843  0.881  1.0
  O  O21  1  0.796  0.989  0.358  1.0
  O  O22  1  0.421  0.961  0.394  1.0
  O  O23  1  0.131  0.680  0.807  1.0
  O  O24  1  0.827  0.621  0.898  1.0
  O  O25  1  0.125  0.843  0.381  1.0
  O  O26  1  0.888  0.722  0.622  1.0
  O  O27  1  0.491  0.608  0.703  1.0
  O  O28  1  0.369  0.680  0.307  1.0
  O  O29  1  0.673  0.621  0.398  1.0
  O  O30  1  0.612  0.722  0.122  1.0
  O  O31  1  0.991  0.392  0.797  1.0
  O  O32  1  0.009  0.608  0.203  1.0
  O  O33  1  0.388  0.278  0.878  1.0
  O  O34  1  0.327  0.379  0.602  1.0
  O  O35  1  0.631  0.320  0.693  1.0
  O  O36  1  0.509  0.392  0.297  1.0
  O  O37  1  0.112  0.278  0.378  1.0
  O  O38  1  0.875  0.157  0.619  1.0
  O  O39  1  0.173  0.379  0.102  1.0
  O  O40  1  0.869  0.320  0.193  1.0
  O  O41  1  0.579  0.039  0.606  1.0
  O  O42  1  0.204  0.011  0.642  1.0
  O  O43  1  0.625  0.157  0.119  1.0
  O  O44  1  0.921  0.039  0.106  1.0
  O  O45  1  0.296  0.011  0.142  1.0
[/CIF]
.
The material described by Li2V3(P2O7)2 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(5), one O(6), and one O(7) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent V(2)O6 octahedra. In the second V site, V(2) is bonded to one O(1), one O(5), one O(6), one O(7), and two equivalent O(2) atoms to form VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra, and  an edgeedge with one V(2)O6 octahedra. 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(4) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-60°. In the second P site, P(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-58°. There are seven inequivalent O sites. In the first O site, O(1) 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 second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent 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(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one V(1), one V(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2V3(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.938
_cell_length_b   7.433
_cell_length_c   9.619
_cell_angle_alpha   69.725
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   532.439
_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  0.580  0.706  0.857  1.0
  Li  Li1  1  0.920  0.706  0.357  1.0
  Li  Li2  1  0.080  0.294  0.643  1.0
  Li  Li3  1  0.420  0.294  0.143  1.0
  V  V4  1  0.000  0.000  0.500  1.0
  V  V5  1  0.630  0.809  0.521  1.0
  V  V6  1  0.500  0.000  0.000  1.0
  V  V7  1  0.870  0.809  0.021  1.0
  V  V8  1  0.130  0.191  0.979  1.0
  V  V9  1  0.370  0.191  0.479  1.0
  P  P10  1  0.203  0.880  0.808  1.0
  P  P11  1  0.297  0.880  0.308  1.0
  P  P12  1  0.948  0.598  0.781  1.0
  P  P13  1  0.448  0.402  0.719  1.0
  P  P14  1  0.552  0.598  0.281  1.0
  P  P15  1  0.052  0.402  0.219  1.0
  P  P16  1  0.703  0.120  0.692  1.0
  P  P17  1  0.797  0.120  0.192  1.0
  O  O18  1  0.704  0.989  0.858  1.0
  O  O19  1  0.079  0.961  0.894  1.0
  O  O20  1  0.375  0.843  0.881  1.0
  O  O21  1  0.796  0.989  0.358  1.0
  O  O22  1  0.421  0.961  0.394  1.0
  O  O23  1  0.131  0.680  0.807  1.0
  O  O24  1  0.827  0.621  0.898  1.0
  O  O25  1  0.125  0.843  0.381  1.0
  O  O26  1  0.888  0.722  0.622  1.0
  O  O27  1  0.491  0.608  0.703  1.0
  O  O28  1  0.369  0.680  0.307  1.0
  O  O29  1  0.673  0.621  0.398  1.0
  O  O30  1  0.612  0.722  0.122  1.0
  O  O31  1  0.991  0.392  0.797  1.0
  O  O32  1  0.009  0.608  0.203  1.0
  O  O33  1  0.388  0.278  0.878  1.0
  O  O34  1  0.327  0.379  0.602  1.0
  O  O35  1  0.631  0.320  0.693  1.0
  O  O36  1  0.509  0.392  0.297  1.0
  O  O37  1  0.112  0.278  0.378  1.0
  O  O38  1  0.875  0.157  0.619  1.0
  O  O39  1  0.173  0.379  0.102  1.0
  O  O40  1  0.869  0.320  0.193  1.0
  O  O41  1  0.579  0.039  0.606  1.0
  O  O42  1  0.204  0.011  0.642  1.0
  O  O43  1  0.625  0.157  0.119  1.0
  O  O44  1  0.921  0.039  0.106  1.0
  O  O45  1  0.296  0.011  0.142  1.0
[/CIF]
.