The material structure described by Li2VFe(P2O7)2 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a see-saw-like geometry to one O(11), one O(3), one O(5), and one O(8) atom. In the second Li site, Li(2) is bonded in a see-saw-like geometry to one O(10), one O(12), one O(4), and one O(7) atom. V(1) is bonded to one O(10), one O(2), one O(3), one O(4), one O(8), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. Fe(1) is bonded to one O(11), one O(12), one O(13), one O(5), one O(6), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-50°. In the second P site, P(2) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-50°. In the third P site, P(3) is bonded to one O(10), one O(11), one O(12), and one O(14) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-50°. In the fourth P site, P(4) is bonded to one O(13), one O(14), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-49°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one V(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one V(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 Fe(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one P(4) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one V(1) and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(4) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one P(3) and one P(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2VFe(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.237
_cell_length_b   7.175
_cell_length_c   9.779
_cell_angle_alpha   68.551
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   537.951
_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  0.363  0.576  0.751  1.0
  Li  Li1  1  0.861  0.927  0.749  1.0
  Li  Li2  1  0.361  0.073  0.251  1.0
  Li  Li3  1  0.863  0.424  0.249  1.0
  V  V4  1  1.000  0.528  0.743  1.0
  V  V5  1  0.500  0.472  0.257  1.0
  Fe  Fe6  1  0.500  0.974  0.758  1.0
  Fe  Fe7  1  1.000  0.026  0.242  1.0
  P  P8  1  0.782  0.149  0.937  1.0
  P  P9  1  0.680  0.540  0.939  1.0
  P  P10  1  0.181  0.962  0.561  1.0
  P  P11  1  0.785  0.652  0.435  1.0
  P  P12  1  0.285  0.348  0.565  1.0
  P  P13  1  0.681  0.038  0.439  1.0
  P  P14  1  0.180  0.460  0.061  1.0
  P  P15  1  0.282  0.851  0.063  1.0
  O  O16  1  0.652  0.326  0.921  1.0
  O  O17  1  0.933  0.239  0.843  1.0
  O  O18  1  0.178  0.498  0.897  1.0
  O  O19  1  0.844  0.623  0.870  1.0
  O  O20  1  0.538  0.666  0.852  1.0
  O  O21  1  0.323  0.953  0.901  1.0
  O  O22  1  0.693  0.009  0.876  1.0
  O  O23  1  0.198  0.490  0.625  1.0
  O  O24  1  0.825  0.551  0.598  1.0
  O  O25  1  0.039  0.835  0.648  1.0
  O  O26  1  0.346  0.879  0.630  1.0
  O  O27  1  0.679  0.003  0.603  1.0
  O  O28  1  0.434  0.256  0.659  1.0
  O  O29  1  0.152  0.174  0.579  1.0
  O  O30  1  0.652  0.826  0.421  1.0
  O  O31  1  0.934  0.744  0.341  1.0
  O  O32  1  0.179  0.997  0.397  1.0
  O  O33  1  0.846  0.121  0.370  1.0
  O  O34  1  0.539  0.165  0.352  1.0
  O  O35  1  0.325  0.449  0.402  1.0
  O  O36  1  0.698  0.510  0.375  1.0
  O  O37  1  0.193  0.991  0.124  1.0
  O  O38  1  0.823  0.047  0.099  1.0
  O  O39  1  0.038  0.334  0.148  1.0
  O  O40  1  0.344  0.377  0.130  1.0
  O  O41  1  0.678  0.502  0.103  1.0
  O  O42  1  0.433  0.761  0.157  1.0
  O  O43  1  0.152  0.674  0.079  1.0
[/CIF]
.
The material structure described by Li2VFe(P2O7)2 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a see-saw-like geometry to one O(11), one O(3), one O(5), and one O(8) atom. In the second Li site, Li(2) is bonded in a see-saw-like geometry to one O(10), one O(12), one O(4), and one O(7) atom. V(1) is bonded to one O(10), one O(2), one O(3), one O(4), one O(8), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. Fe(1) is bonded to one O(11), one O(12), one O(13), one O(5), one O(6), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-50°. In the second P site, P(2) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-50°. In the third P site, P(3) is bonded to one O(10), one O(11), one O(12), and one O(14) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-50°. In the fourth P site, P(4) is bonded to one O(13), one O(14), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-49°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one V(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one V(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 Fe(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one P(4) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one V(1) and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(4) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one P(3) and one P(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2VFe(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.237
_cell_length_b   7.175
_cell_length_c   9.779
_cell_angle_alpha   68.551
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   537.951
_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  0.363  0.576  0.751  1.0
  Li  Li1  1  0.861  0.927  0.749  1.0
  Li  Li2  1  0.361  0.073  0.251  1.0
  Li  Li3  1  0.863  0.424  0.249  1.0
  V  V4  1  1.000  0.528  0.743  1.0
  V  V5  1  0.500  0.472  0.257  1.0
  Fe  Fe6  1  0.500  0.974  0.758  1.0
  Fe  Fe7  1  1.000  0.026  0.242  1.0
  P  P8  1  0.782  0.149  0.937  1.0
  P  P9  1  0.680  0.540  0.939  1.0
  P  P10  1  0.181  0.962  0.561  1.0
  P  P11  1  0.785  0.652  0.435  1.0
  P  P12  1  0.285  0.348  0.565  1.0
  P  P13  1  0.681  0.038  0.439  1.0
  P  P14  1  0.180  0.460  0.061  1.0
  P  P15  1  0.282  0.851  0.063  1.0
  O  O16  1  0.652  0.326  0.921  1.0
  O  O17  1  0.933  0.239  0.843  1.0
  O  O18  1  0.178  0.498  0.897  1.0
  O  O19  1  0.844  0.623  0.870  1.0
  O  O20  1  0.538  0.666  0.852  1.0
  O  O21  1  0.323  0.953  0.901  1.0
  O  O22  1  0.693  0.009  0.876  1.0
  O  O23  1  0.198  0.490  0.625  1.0
  O  O24  1  0.825  0.551  0.598  1.0
  O  O25  1  0.039  0.835  0.648  1.0
  O  O26  1  0.346  0.879  0.630  1.0
  O  O27  1  0.679  0.003  0.603  1.0
  O  O28  1  0.434  0.256  0.659  1.0
  O  O29  1  0.152  0.174  0.579  1.0
  O  O30  1  0.652  0.826  0.421  1.0
  O  O31  1  0.934  0.744  0.341  1.0
  O  O32  1  0.179  0.997  0.397  1.0
  O  O33  1  0.846  0.121  0.370  1.0
  O  O34  1  0.539  0.165  0.352  1.0
  O  O35  1  0.325  0.449  0.402  1.0
  O  O36  1  0.698  0.510  0.375  1.0
  O  O37  1  0.193  0.991  0.124  1.0
  O  O38  1  0.823  0.047  0.099  1.0
  O  O39  1  0.038  0.334  0.148  1.0
  O  O40  1  0.344  0.377  0.130  1.0
  O  O41  1  0.678  0.502  0.103  1.0
  O  O42  1  0.433  0.761  0.157  1.0
  O  O43  1  0.152  0.674  0.079  1.0
[/CIF]
.