The compound described by LiVFeP2(HO5)2 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(2), one O(5), one O(6), one O(7), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share corners with two equivalent V(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-58°. V(1) is bonded to one O(10), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 44-49°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. In the second Fe site, Fe(2) is bonded to two equivalent O(7), 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 four equivalent P(2)O4 tetrahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and  a cornercorner with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 34-53°. In the second P site, P(2) is bonded to one O(10), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 35-52°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(6) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(8) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Li(1), one V(1), one Fe(1), and one H(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one V(1), one Fe(2), and one H(2) atom. In the ninth O site, O(9) is bonded in a T-shaped geometry to one Li(1), one Fe(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. is represented by the CIF card [CIF]
data_LiVFeP2(HO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.209
_cell_length_b   7.421
_cell_length_c   10.249
_cell_angle_alpha   103.504
_cell_angle_beta   100.096
_cell_angle_gamma   105.179
_symmetry_Int_Tables_number   1
_cell_volume   359.806
_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  0.352  0.126  0.281  1.0
  Li  Li1  1  0.648  0.874  0.719  1.0
  V  V2  1  0.744  0.744  0.248  1.0
  V  V3  1  0.256  0.256  0.752  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  Fe  Fe5  1  0.500  0.500  0.500  1.0
  P  P6  1  0.614  0.288  0.065  1.0
  P  P7  1  0.889  0.205  0.436  1.0
  P  P8  1  0.111  0.795  0.564  1.0
  P  P9  1  0.386  0.712  0.935  1.0
  H  H10  1  0.147  0.794  0.144  1.0
  H  H11  1  0.335  0.687  0.347  1.0
  H  H12  1  0.665  0.313  0.653  1.0
  H  H13  1  0.853  0.206  0.856  1.0
  O  O14  1  0.791  0.158  0.085  1.0
  O  O15  1  0.348  0.220  0.111  1.0
  O  O16  1  0.447  0.716  0.092  1.0
  O  O17  1  0.782  0.503  0.154  1.0
  O  O18  1  0.704  0.998  0.342  1.0
  O  O19  1  0.035  0.881  0.165  1.0
  O  O20  1  0.162  0.266  0.396  1.0
  O  O21  1  0.482  0.626  0.342  1.0
  O  O22  1  0.713  0.339  0.414  1.0
  O  O23  1  0.057  0.790  0.407  1.0
  O  O24  1  0.943  0.210  0.593  1.0
  O  O25  1  0.287  0.661  0.586  1.0
  O  O26  1  0.518  0.374  0.658  1.0
  O  O27  1  0.838  0.734  0.604  1.0
  O  O28  1  0.965  0.119  0.835  1.0
  O  O29  1  0.296  0.002  0.658  1.0
  O  O30  1  0.218  0.497  0.846  1.0
  O  O31  1  0.553  0.284  0.908  1.0
  O  O32  1  0.652  0.780  0.889  1.0
  O  O33  1  0.209  0.842  0.915  1.0
[/CIF]
.
The compound described by LiVFeP2(HO5)2 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(2), one O(5), one O(6), one O(7), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share corners with two equivalent V(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-58°. V(1) is bonded to one O(10), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 44-49°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. In the second Fe site, Fe(2) is bonded to two equivalent O(7), 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 four equivalent P(2)O4 tetrahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and  a cornercorner with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 34-53°. In the second P site, P(2) is bonded to one O(10), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 35-52°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(6) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(8) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Li(1), one V(1), one Fe(1), and one H(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one V(1), one Fe(2), and one H(2) atom. In the ninth O site, O(9) is bonded in a T-shaped geometry to one Li(1), one Fe(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. is represented by the CIF card [CIF]
data_LiVFeP2(HO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.209
_cell_length_b   7.421
_cell_length_c   10.249
_cell_angle_alpha   103.504
_cell_angle_beta   100.096
_cell_angle_gamma   105.179
_symmetry_Int_Tables_number   1
_cell_volume   359.806
_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  0.352  0.126  0.281  1.0
  Li  Li1  1  0.648  0.874  0.719  1.0
  V  V2  1  0.744  0.744  0.248  1.0
  V  V3  1  0.256  0.256  0.752  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  Fe  Fe5  1  0.500  0.500  0.500  1.0
  P  P6  1  0.614  0.288  0.065  1.0
  P  P7  1  0.889  0.205  0.436  1.0
  P  P8  1  0.111  0.795  0.564  1.0
  P  P9  1  0.386  0.712  0.935  1.0
  H  H10  1  0.147  0.794  0.144  1.0
  H  H11  1  0.335  0.687  0.347  1.0
  H  H12  1  0.665  0.313  0.653  1.0
  H  H13  1  0.853  0.206  0.856  1.0
  O  O14  1  0.791  0.158  0.085  1.0
  O  O15  1  0.348  0.220  0.111  1.0
  O  O16  1  0.447  0.716  0.092  1.0
  O  O17  1  0.782  0.503  0.154  1.0
  O  O18  1  0.704  0.998  0.342  1.0
  O  O19  1  0.035  0.881  0.165  1.0
  O  O20  1  0.162  0.266  0.396  1.0
  O  O21  1  0.482  0.626  0.342  1.0
  O  O22  1  0.713  0.339  0.414  1.0
  O  O23  1  0.057  0.790  0.407  1.0
  O  O24  1  0.943  0.210  0.593  1.0
  O  O25  1  0.287  0.661  0.586  1.0
  O  O26  1  0.518  0.374  0.658  1.0
  O  O27  1  0.838  0.734  0.604  1.0
  O  O28  1  0.965  0.119  0.835  1.0
  O  O29  1  0.296  0.002  0.658  1.0
  O  O30  1  0.218  0.497  0.846  1.0
  O  O31  1  0.553  0.284  0.908  1.0
  O  O32  1  0.652  0.780  0.889  1.0
  O  O33  1  0.209  0.842  0.915  1.0
[/CIF]
.