The material structure described by Li2VFeP2(HO5)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(5), one O(8), and two equivalent O(9) atoms to form distorted LiO5 square pyramids that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra,  an edgeedge with one Li(1)O5 square pyramid, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-63°. In the second Li site, Li(2) is bonded to one O(2), one O(6), one O(7), and two equivalent O(10) atoms to form distorted LiO5 square pyramids that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(2)O5 square pyramid, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-63°. 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 Fe(2)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, corners with two equivalent Li(2)O5 square pyramids, and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the second V site, V(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, corners with two equivalent Li(2)O5 square pyramids, and corners with four equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(10), two equivalent O(2), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and edges with four equivalent Li(2)O5 square pyramids. The corner-sharing octahedral tilt angles are 52°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(8), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and edges with four equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 51°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(6), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, and  an edgeedge with one Li(2)O5 square pyramid. The corner-sharing octahedral tilt angles range from 38-55°. In the second P site, P(2) is bonded to one O(10), one O(4), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent Li(2)O5 square pyramids, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 37-55°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Li(1), one V(1), one Fe(2), and one H(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Li(2), one V(2), one Fe(1), and one H(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one V(2) and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one V(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one V(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 Fe(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Fe(2), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(2), one Fe(1), and one P(2) atom. is represented by the CIF file [CIF]
data_Li2VFeP2(HO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.166
_cell_length_b   5.449
_cell_length_c   7.402
_cell_angle_alpha   106.214
_cell_angle_beta   108.839
_cell_angle_gamma   98.249
_symmetry_Int_Tables_number   1
_cell_volume   182.992
_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  1.000  1.000  1.000  1.0
  H  H1  1  0.361  0.060  0.339  1.0
  H  H2  1  0.639  0.940  0.661  1.0
  Li  Li3  1  0.747  0.396  0.826  1.0
  Li  Li4  1  0.253  0.604  0.174  1.0
  O  O5  1  0.839  0.048  0.724  1.0
  O  O6  1  0.161  0.952  0.276  1.0
  O  O7  1  0.725  0.204  0.378  1.0
  O  O8  1  0.275  0.795  0.622  1.0
  O  O9  1  0.308  0.347  0.662  1.0
  O  O10  1  0.692  0.653  0.338  1.0
  O  O11  1  0.366  0.248  0.069  1.0
  O  O12  1  0.634  0.752  0.931  1.0
  O  O13  1  0.883  0.340  0.117  1.0
  O  O14  1  0.117  0.660  0.883  1.0
  P  P15  1  0.674  0.360  0.230  1.0
  P  P16  1  0.326  0.640  0.770  1.0
  V  V17  1  1.000  0.000  0.500  1.0
[/CIF]
.
The material structure described by Li2VFeP2(HO5)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(5), one O(8), and two equivalent O(9) atoms to form distorted LiO5 square pyramids that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra,  an edgeedge with one Li(1)O5 square pyramid, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-63°. In the second Li site, Li(2) is bonded to one O(2), one O(6), one O(7), and two equivalent O(10) atoms to form distorted LiO5 square pyramids that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(2)O5 square pyramid, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-63°. 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 Fe(2)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, corners with two equivalent Li(2)O5 square pyramids, and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the second V site, V(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, corners with two equivalent Li(2)O5 square pyramids, and corners with four equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(10), two equivalent O(2), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and edges with four equivalent Li(2)O5 square pyramids. The corner-sharing octahedral tilt angles are 52°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(8), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and edges with four equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 51°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(6), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, and  an edgeedge with one Li(2)O5 square pyramid. The corner-sharing octahedral tilt angles range from 38-55°. In the second P site, P(2) is bonded to one O(10), one O(4), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent Li(2)O5 square pyramids, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 37-55°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Li(1), one V(1), one Fe(2), and one H(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Li(2), one V(2), one Fe(1), and one H(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one V(2) and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one V(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one V(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 Fe(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Fe(2), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(2), one Fe(1), and one P(2) atom. is represented by the CIF file [CIF]
data_Li2VFeP2(HO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.166
_cell_length_b   5.449
_cell_length_c   7.402
_cell_angle_alpha   106.214
_cell_angle_beta   108.839
_cell_angle_gamma   98.249
_symmetry_Int_Tables_number   1
_cell_volume   182.992
_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  1.000  1.000  1.000  1.0
  H  H1  1  0.361  0.060  0.339  1.0
  H  H2  1  0.639  0.940  0.661  1.0
  Li  Li3  1  0.747  0.396  0.826  1.0
  Li  Li4  1  0.253  0.604  0.174  1.0
  O  O5  1  0.839  0.048  0.724  1.0
  O  O6  1  0.161  0.952  0.276  1.0
  O  O7  1  0.725  0.204  0.378  1.0
  O  O8  1  0.275  0.795  0.622  1.0
  O  O9  1  0.308  0.347  0.662  1.0
  O  O10  1  0.692  0.653  0.338  1.0
  O  O11  1  0.366  0.248  0.069  1.0
  O  O12  1  0.634  0.752  0.931  1.0
  O  O13  1  0.883  0.340  0.117  1.0
  O  O14  1  0.117  0.660  0.883  1.0
  P  P15  1  0.674  0.360  0.230  1.0
  P  P16  1  0.326  0.640  0.770  1.0
  V  V17  1  1.000  0.000  0.500  1.0
[/CIF]
.