The material structure described by LiVFe(P2O7)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(14), one O(2), one O(5), one O(6), and one O(9) atom. V(1) is bonded to one O(1), one O(12), one O(2), one O(4), one O(5), and one O(6) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. Fe(1) is bonded to one O(10), one O(11), one O(13), one O(14), one O(3), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(3), 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 Fe(1)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-47°. In the second P site, P(2) is bonded to one O(14), one O(2), 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 Fe(1)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 25-47°. In the third P site, P(3) is bonded to one O(1), one O(13), one O(6), and one O(7) 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 27-51°. In the fourth P site, P(4) is bonded to one O(11), one O(12), one O(5), and one O(8) 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(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-45°. There are fourteen 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(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one V(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one V(1), and one P(4) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(3) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one P(2) and one P(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one V(1) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVFe(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.955
_cell_length_b   8.095
_cell_length_c   7.032
_cell_angle_alpha   90.223
_cell_angle_beta   106.547
_cell_angle_gamma   90.234
_symmetry_Int_Tables_number   1
_cell_volume   270.394
_cell_formula_units_Z   1
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  0.692  0.698  0.932  1.0
  V  V1  1  0.200  0.494  0.719  1.0
  Fe  Fe2  1  0.787  0.012  0.277  1.0
  P  P3  1  0.388  0.188  0.505  1.0
  P  P4  1  0.238  0.768  0.106  1.0
  P  P5  1  0.762  0.277  0.897  1.0
  P  P6  1  0.613  0.689  0.495  1.0
  O  O7  1  0.025  0.330  0.831  1.0
  O  O8  1  0.143  0.657  0.919  1.0
  O  O9  1  0.159  0.058  0.466  1.0
  O  O10  1  0.265  0.364  0.513  1.0
  O  O11  1  0.439  0.675  0.646  1.0
  O  O12  1  0.581  0.432  0.904  1.0
  O  O13  1  0.581  0.153  0.730  1.0
  O  O14  1  0.407  0.642  0.279  1.0
  O  O15  1  0.440  0.902  0.082  1.0
  O  O16  1  0.574  0.187  0.368  1.0
  O  O17  1  0.721  0.863  0.489  1.0
  O  O18  1  0.845  0.558  0.535  1.0
  O  O19  1  0.853  0.179  0.084  1.0
  O  O20  1  0.968  0.822  0.151  1.0
[/CIF]
.
The material structure described by LiVFe(P2O7)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(14), one O(2), one O(5), one O(6), and one O(9) atom. V(1) is bonded to one O(1), one O(12), one O(2), one O(4), one O(5), and one O(6) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. Fe(1) is bonded to one O(10), one O(11), one O(13), one O(14), one O(3), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(3), 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 Fe(1)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-47°. In the second P site, P(2) is bonded to one O(14), one O(2), 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 Fe(1)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 25-47°. In the third P site, P(3) is bonded to one O(1), one O(13), one O(6), and one O(7) 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 27-51°. In the fourth P site, P(4) is bonded to one O(11), one O(12), one O(5), and one O(8) 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(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-45°. There are fourteen 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(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one V(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one V(1), and one P(4) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(3) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one P(2) and one P(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one V(1) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVFe(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.955
_cell_length_b   8.095
_cell_length_c   7.032
_cell_angle_alpha   90.223
_cell_angle_beta   106.547
_cell_angle_gamma   90.234
_symmetry_Int_Tables_number   1
_cell_volume   270.394
_cell_formula_units_Z   1
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  0.692  0.698  0.932  1.0
  V  V1  1  0.200  0.494  0.719  1.0
  Fe  Fe2  1  0.787  0.012  0.277  1.0
  P  P3  1  0.388  0.188  0.505  1.0
  P  P4  1  0.238  0.768  0.106  1.0
  P  P5  1  0.762  0.277  0.897  1.0
  P  P6  1  0.613  0.689  0.495  1.0
  O  O7  1  0.025  0.330  0.831  1.0
  O  O8  1  0.143  0.657  0.919  1.0
  O  O9  1  0.159  0.058  0.466  1.0
  O  O10  1  0.265  0.364  0.513  1.0
  O  O11  1  0.439  0.675  0.646  1.0
  O  O12  1  0.581  0.432  0.904  1.0
  O  O13  1  0.581  0.153  0.730  1.0
  O  O14  1  0.407  0.642  0.279  1.0
  O  O15  1  0.440  0.902  0.082  1.0
  O  O16  1  0.574  0.187  0.368  1.0
  O  O17  1  0.721  0.863  0.489  1.0
  O  O18  1  0.845  0.558  0.535  1.0
  O  O19  1  0.853  0.179  0.084  1.0
  O  O20  1  0.968  0.822  0.151  1.0
[/CIF]
.