The material structure described by LiVFe(P2O7)2 crystallizes in the triclinic P1 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(10), one O(12), one O(4), and one O(7) atom. In the second Li site, Li(2) is bonded in a see-saw-like geometry to one O(17), one O(19), one O(22), and one O(25) atom. There are two inequivalent V sites. In the first V site, V(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 VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. In the second V site, V(2) is bonded to one O(19), one O(20), one O(21), one O(25), one O(26), and one O(27) atom to form VO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(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 FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(7)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(16), one O(17), one O(18), one O(22), one O(23), and one O(24) atom to form FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(23), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-49°. In the second P site, P(2) is bonded to one O(1), one O(26), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-50°. In the third P site, P(3) is bonded to one O(10), one O(11), one O(14), and one O(17) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-49°. In the fourth P site, P(4) is bonded to one O(15), one O(16), one O(21), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-49°. In the fifth P site, P(5) is bonded to one O(13), one O(14), one O(20), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-47°. In the sixth P site, P(6) is bonded to one O(12), one O(15), one O(18), and one O(19) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-50°. In the seventh P site, P(7) is bonded to one O(24), one O(25), one O(28), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-45°. In the eighth P site, P(8) is bonded to one O(22), one O(27), one O(28), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-49°. There are twenty-eight 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 Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(7) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(1) and one P(8) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(5) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one V(1) and one P(3) 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(6) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one V(1) and one P(5) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one P(3) and one P(5) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one P(4) and one P(6) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Fe(2) and one P(4) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Li(2), one Fe(2), and one P(3) atom. In the eighteenth O site, O(18) is bonded in a bent 120 degrees geometry to one Fe(2) and one P(6) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one P(6) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one V(2) and one P(5) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one V(2) and one P(4) atom. In the twenty-second O site, O(22) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(2), and one P(8) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the twenty-fourth O site, O(24) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(7) atom. In the twenty-fifth O site, O(25) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one V(2), and one P(7) atom. In the twenty-sixth O site, O(26) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. In the twenty-seventh O site, O(27) is bonded in a bent 120 degrees geometry to one V(2) and one P(8) atom. In the twenty-eighth O site, O(28) is bonded in a bent 120 degrees geometry to one P(7) and one P(8) atom. is represented by the CIF card [CIF]
data_LiVFe(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.173
_cell_length_b   8.089
_cell_length_c   9.726
_cell_angle_alpha   89.964
_cell_angle_beta   68.627
_cell_angle_gamma   89.923
_symmetry_Int_Tables_number   1
_cell_volume   525.491
_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  0.077  0.864  0.250  1.0
  Li  Li1  1  0.923  0.361  0.748  1.0
  V  V2  1  0.035  0.495  0.244  1.0
  V  V3  1  0.528  0.507  0.744  1.0
  Fe  Fe4  1  0.477  0.010  0.258  1.0
  Fe  Fe5  1  0.967  0.994  0.757  1.0
  P  P6  1  0.847  0.779  0.065  1.0
  P  P7  1  0.457  0.678  0.063  1.0
  P  P8  1  0.036  0.181  0.440  1.0
  P  P9  1  0.350  0.782  0.565  1.0
  P  P10  1  0.650  0.286  0.436  1.0
  P  P11  1  0.963  0.682  0.560  1.0
  P  P12  1  0.541  0.177  0.939  1.0
  P  P13  1  0.155  0.284  0.933  1.0
  O  O14  1  0.670  0.648  0.080  1.0
  O  O15  1  0.760  0.932  0.160  1.0
  O  O16  1  0.504  0.179  0.103  1.0
  O  O17  1  0.378  0.847  0.127  1.0
  O  O18  1  0.321  0.537  0.148  1.0
  O  O19  1  0.052  0.332  0.097  1.0
  O  O20  1  0.984  0.685  0.130  1.0
  O  O21  1  0.505  0.194  0.384  1.0
  O  O22  1  0.455  0.826  0.402  1.0
  O  O23  1  0.165  0.041  0.350  1.0
  O  O24  1  0.108  0.352  0.372  1.0
  O  O25  1  0.999  0.674  0.393  1.0
  O  O26  1  0.754  0.436  0.342  1.0
  O  O27  1  0.820  0.150  0.427  1.0
  O  O28  1  0.174  0.646  0.577  1.0
  O  O29  1  0.253  0.930  0.660  1.0
  O  O30  1  0.007  0.184  0.603  1.0
  O  O31  1  0.889  0.852  0.620  1.0
  O  O32  1  0.830  0.540  0.649  1.0
  O  O33  1  0.552  0.340  0.599  1.0
  O  O34  1  0.488  0.681  0.622  1.0
  O  O35  1  0.009  0.200  0.876  1.0
  O  O36  1  0.956  0.818  0.903  1.0
  O  O37  1  0.675  0.040  0.851  1.0
  O  O38  1  0.616  0.348  0.865  1.0
  O  O39  1  0.497  0.666  0.896  1.0
  O  O40  1  0.248  0.438  0.840  1.0
  O  O41  1  0.324  0.150  0.922  1.0
[/CIF]
.
The material structure described by LiVFe(P2O7)2 crystallizes in the triclinic P1 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(10), one O(12), one O(4), and one O(7) atom. In the second Li site, Li(2) is bonded in a see-saw-like geometry to one O(17), one O(19), one O(22), and one O(25) atom. There are two inequivalent V sites. In the first V site, V(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 VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. In the second V site, V(2) is bonded to one O(19), one O(20), one O(21), one O(25), one O(26), and one O(27) atom to form VO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(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 FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(7)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(16), one O(17), one O(18), one O(22), one O(23), and one O(24) atom to form FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(23), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-49°. In the second P site, P(2) is bonded to one O(1), one O(26), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-50°. In the third P site, P(3) is bonded to one O(10), one O(11), one O(14), and one O(17) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-49°. In the fourth P site, P(4) is bonded to one O(15), one O(16), one O(21), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-49°. In the fifth P site, P(5) is bonded to one O(13), one O(14), one O(20), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-47°. In the sixth P site, P(6) is bonded to one O(12), one O(15), one O(18), and one O(19) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-50°. In the seventh P site, P(7) is bonded to one O(24), one O(25), one O(28), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-45°. In the eighth P site, P(8) is bonded to one O(22), one O(27), one O(28), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-49°. There are twenty-eight 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 Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(7) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(1) and one P(8) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(5) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one V(1) and one P(3) 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(6) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one V(1) and one P(5) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one P(3) and one P(5) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one P(4) and one P(6) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Fe(2) and one P(4) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Li(2), one Fe(2), and one P(3) atom. In the eighteenth O site, O(18) is bonded in a bent 120 degrees geometry to one Fe(2) and one P(6) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one P(6) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one V(2) and one P(5) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one V(2) and one P(4) atom. In the twenty-second O site, O(22) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(2), and one P(8) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the twenty-fourth O site, O(24) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(7) atom. In the twenty-fifth O site, O(25) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one V(2), and one P(7) atom. In the twenty-sixth O site, O(26) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. In the twenty-seventh O site, O(27) is bonded in a bent 120 degrees geometry to one V(2) and one P(8) atom. In the twenty-eighth O site, O(28) is bonded in a bent 120 degrees geometry to one P(7) and one P(8) atom. is represented by the CIF card [CIF]
data_LiVFe(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.173
_cell_length_b   8.089
_cell_length_c   9.726
_cell_angle_alpha   89.964
_cell_angle_beta   68.627
_cell_angle_gamma   89.923
_symmetry_Int_Tables_number   1
_cell_volume   525.491
_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  0.077  0.864  0.250  1.0
  Li  Li1  1  0.923  0.361  0.748  1.0
  V  V2  1  0.035  0.495  0.244  1.0
  V  V3  1  0.528  0.507  0.744  1.0
  Fe  Fe4  1  0.477  0.010  0.258  1.0
  Fe  Fe5  1  0.967  0.994  0.757  1.0
  P  P6  1  0.847  0.779  0.065  1.0
  P  P7  1  0.457  0.678  0.063  1.0
  P  P8  1  0.036  0.181  0.440  1.0
  P  P9  1  0.350  0.782  0.565  1.0
  P  P10  1  0.650  0.286  0.436  1.0
  P  P11  1  0.963  0.682  0.560  1.0
  P  P12  1  0.541  0.177  0.939  1.0
  P  P13  1  0.155  0.284  0.933  1.0
  O  O14  1  0.670  0.648  0.080  1.0
  O  O15  1  0.760  0.932  0.160  1.0
  O  O16  1  0.504  0.179  0.103  1.0
  O  O17  1  0.378  0.847  0.127  1.0
  O  O18  1  0.321  0.537  0.148  1.0
  O  O19  1  0.052  0.332  0.097  1.0
  O  O20  1  0.984  0.685  0.130  1.0
  O  O21  1  0.505  0.194  0.384  1.0
  O  O22  1  0.455  0.826  0.402  1.0
  O  O23  1  0.165  0.041  0.350  1.0
  O  O24  1  0.108  0.352  0.372  1.0
  O  O25  1  0.999  0.674  0.393  1.0
  O  O26  1  0.754  0.436  0.342  1.0
  O  O27  1  0.820  0.150  0.427  1.0
  O  O28  1  0.174  0.646  0.577  1.0
  O  O29  1  0.253  0.930  0.660  1.0
  O  O30  1  0.007  0.184  0.603  1.0
  O  O31  1  0.889  0.852  0.620  1.0
  O  O32  1  0.830  0.540  0.649  1.0
  O  O33  1  0.552  0.340  0.599  1.0
  O  O34  1  0.488  0.681  0.622  1.0
  O  O35  1  0.009  0.200  0.876  1.0
  O  O36  1  0.956  0.818  0.903  1.0
  O  O37  1  0.675  0.040  0.851  1.0
  O  O38  1  0.616  0.348  0.865  1.0
  O  O39  1  0.497  0.666  0.896  1.0
  O  O40  1  0.248  0.438  0.840  1.0
  O  O41  1  0.324  0.150  0.922  1.0
[/CIF]
.