The material described by LiVFe(P2O7)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a see-saw-like geometry to one O(10), one O(12), one O(13), and one O(4) 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 40-50°. 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 27-48°. 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 28-49°. 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 35-51°. 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 bent 150 degrees geometry to 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 trigonal non-coplanar geometry to one Li(1), one V(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one P(4) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to 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 distorted bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. is represented by the CIF card [CIF]
data_LiVFe(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.893
_cell_length_b   6.987
_cell_length_c   8.170
_cell_angle_alpha   90.153
_cell_angle_beta   90.808
_cell_angle_gamma   106.932
_symmetry_Int_Tables_number   1
_cell_volume   267.149
_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
  Fe  Fe0  1  0.202  0.733  0.997  1.0
  Li  Li1  1  0.155  0.677  0.628  1.0
  O  O2  1  0.982  0.176  0.653  1.0
  O  O3  1  0.850  0.104  0.321  1.0
  O  O4  1  0.819  0.543  0.948  1.0
  O  O5  1  0.741  0.489  0.643  1.0
  O  O6  1  0.567  0.379  0.333  1.0
  O  O7  1  0.426  0.086  0.568  1.0
  O  O8  1  0.414  0.259  0.845  1.0
  O  O9  1  0.588  0.744  0.349  1.0
  O  O10  1  0.576  0.916  0.071  1.0
  O  O11  1  0.389  0.615  0.805  1.0
  O  O12  1  0.270  0.513  0.135  1.0
  O  O13  1  0.151  0.490  0.440  1.0
  O  O14  1  0.130  0.901  0.798  1.0
  O  O15  1  0.035  0.853  0.176  1.0
  P  P16  1  0.598  0.490  0.812  1.0
  P  P17  1  0.768  0.911  0.218  1.0
  P  P18  1  0.233  0.101  0.713  1.0
  P  P19  1  0.383  0.523  0.309  1.0
  V  V20  1  0.778  0.276  0.487  1.0
[/CIF]
.
The material described by LiVFe(P2O7)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a see-saw-like geometry to one O(10), one O(12), one O(13), and one O(4) 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 40-50°. 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 27-48°. 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 28-49°. 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 35-51°. 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 bent 150 degrees geometry to 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 trigonal non-coplanar geometry to one Li(1), one V(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one P(4) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to 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 distorted bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. is represented by the CIF card [CIF]
data_LiVFe(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.893
_cell_length_b   6.987
_cell_length_c   8.170
_cell_angle_alpha   90.153
_cell_angle_beta   90.808
_cell_angle_gamma   106.932
_symmetry_Int_Tables_number   1
_cell_volume   267.149
_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
  Fe  Fe0  1  0.202  0.733  0.997  1.0
  Li  Li1  1  0.155  0.677  0.628  1.0
  O  O2  1  0.982  0.176  0.653  1.0
  O  O3  1  0.850  0.104  0.321  1.0
  O  O4  1  0.819  0.543  0.948  1.0
  O  O5  1  0.741  0.489  0.643  1.0
  O  O6  1  0.567  0.379  0.333  1.0
  O  O7  1  0.426  0.086  0.568  1.0
  O  O8  1  0.414  0.259  0.845  1.0
  O  O9  1  0.588  0.744  0.349  1.0
  O  O10  1  0.576  0.916  0.071  1.0
  O  O11  1  0.389  0.615  0.805  1.0
  O  O12  1  0.270  0.513  0.135  1.0
  O  O13  1  0.151  0.490  0.440  1.0
  O  O14  1  0.130  0.901  0.798  1.0
  O  O15  1  0.035  0.853  0.176  1.0
  P  P16  1  0.598  0.490  0.812  1.0
  P  P17  1  0.768  0.911  0.218  1.0
  P  P18  1  0.233  0.101  0.713  1.0
  P  P19  1  0.383  0.523  0.309  1.0
  V  V20  1  0.778  0.276  0.487  1.0
[/CIF]
.