The crystal structure described by LiVFeP2(HO5)2 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(10), one O(4), one O(5), one O(6), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-59°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms to form VO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent P(2)O4 tetrahedra, and corners with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. In the second V site, V(2) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(9) atoms to form VO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and corners with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. Fe(1) is bonded to one O(1), one O(10), one O(4), one O(5), one O(8), and one O(9) atom to form FeO6 octahedra 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, corners with two equivalent P(2)O4 tetrahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 44-50°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent V(2)O6 octahedra, corners with two equivalent Fe(1)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 33-51°. In the second P site, P(2) is bonded to one O(1), one O(10), one O(3), and one O(7) 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 36-52°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(9) 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(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(2) 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(2) 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(1) atom. In the fifth O site, O(5) 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 sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one V(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one P(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one V(2), one Fe(1), and one H(2) 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(2) atom. is represented by the CIF card [CIF]
data_LiVFeP2(HO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.302
_cell_length_b   7.424
_cell_length_c   10.446
_cell_angle_alpha   105.148
_cell_angle_beta   98.068
_cell_angle_gamma   110.163
_symmetry_Int_Tables_number   1
_cell_volume   360.349
_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  0.435  0.845  0.783  1.0
  Li  Li1  1  0.565  0.155  0.217  1.0
  V  V2  1  0.500  0.500  0.500  1.0
  V  V3  1  0.500  0.500  0.000  1.0
  Fe  Fe4  1  0.999  0.993  0.253  1.0
  Fe  Fe5  1  0.001  0.007  0.747  1.0
  P  P6  1  0.131  0.776  0.977  1.0
  P  P7  1  0.126  0.770  0.475  1.0
  P  P8  1  0.869  0.224  0.023  1.0
  P  P9  1  0.874  0.230  0.525  1.0
  H  H10  1  0.287  0.347  0.247  1.0
  H  H11  1  0.713  0.653  0.753  1.0
  H  H12  1  0.308  0.344  0.745  1.0
  H  H13  1  0.692  0.656  0.255  1.0
  O  O14  1  0.830  0.072  0.598  1.0
  O  O15  1  0.181  0.377  0.071  1.0
  O  O16  1  0.691  0.351  0.564  1.0
  O  O17  1  0.778  0.107  0.869  1.0
  O  O18  1  0.222  0.893  0.131  1.0
  O  O19  1  0.670  0.717  0.685  1.0
  O  O20  1  0.330  0.283  0.315  1.0
  O  O21  1  0.170  0.928  0.402  1.0
  O  O22  1  0.819  0.623  0.929  1.0
  O  O23  1  0.683  0.341  0.066  1.0
  O  O24  1  0.309  0.649  0.436  1.0
  O  O25  1  0.188  0.382  0.578  1.0
  O  O26  1  0.826  0.078  0.107  1.0
  O  O27  1  0.683  0.713  0.179  1.0
  O  O28  1  0.317  0.287  0.821  1.0
  O  O29  1  0.796  0.131  0.368  1.0
  O  O30  1  0.204  0.869  0.632  1.0
  O  O31  1  0.317  0.659  0.934  1.0
  O  O32  1  0.812  0.618  0.422  1.0
  O  O33  1  0.174  0.922  0.893  1.0
[/CIF]
.
The crystal structure described by LiVFeP2(HO5)2 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(10), one O(4), one O(5), one O(6), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-59°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms to form VO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent P(2)O4 tetrahedra, and corners with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. In the second V site, V(2) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(9) atoms to form VO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and corners with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. Fe(1) is bonded to one O(1), one O(10), one O(4), one O(5), one O(8), and one O(9) atom to form FeO6 octahedra 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, corners with two equivalent P(2)O4 tetrahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 44-50°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent V(2)O6 octahedra, corners with two equivalent Fe(1)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 33-51°. In the second P site, P(2) is bonded to one O(1), one O(10), one O(3), and one O(7) 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 36-52°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(9) 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(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(2) 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(2) 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(1) atom. In the fifth O site, O(5) 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 sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one V(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one P(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one V(2), one Fe(1), and one H(2) 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(2) atom. is represented by the CIF card [CIF]
data_LiVFeP2(HO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.302
_cell_length_b   7.424
_cell_length_c   10.446
_cell_angle_alpha   105.148
_cell_angle_beta   98.068
_cell_angle_gamma   110.163
_symmetry_Int_Tables_number   1
_cell_volume   360.349
_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  0.435  0.845  0.783  1.0
  Li  Li1  1  0.565  0.155  0.217  1.0
  V  V2  1  0.500  0.500  0.500  1.0
  V  V3  1  0.500  0.500  0.000  1.0
  Fe  Fe4  1  0.999  0.993  0.253  1.0
  Fe  Fe5  1  0.001  0.007  0.747  1.0
  P  P6  1  0.131  0.776  0.977  1.0
  P  P7  1  0.126  0.770  0.475  1.0
  P  P8  1  0.869  0.224  0.023  1.0
  P  P9  1  0.874  0.230  0.525  1.0
  H  H10  1  0.287  0.347  0.247  1.0
  H  H11  1  0.713  0.653  0.753  1.0
  H  H12  1  0.308  0.344  0.745  1.0
  H  H13  1  0.692  0.656  0.255  1.0
  O  O14  1  0.830  0.072  0.598  1.0
  O  O15  1  0.181  0.377  0.071  1.0
  O  O16  1  0.691  0.351  0.564  1.0
  O  O17  1  0.778  0.107  0.869  1.0
  O  O18  1  0.222  0.893  0.131  1.0
  O  O19  1  0.670  0.717  0.685  1.0
  O  O20  1  0.330  0.283  0.315  1.0
  O  O21  1  0.170  0.928  0.402  1.0
  O  O22  1  0.819  0.623  0.929  1.0
  O  O23  1  0.683  0.341  0.066  1.0
  O  O24  1  0.309  0.649  0.436  1.0
  O  O25  1  0.188  0.382  0.578  1.0
  O  O26  1  0.826  0.078  0.107  1.0
  O  O27  1  0.683  0.713  0.179  1.0
  O  O28  1  0.317  0.287  0.821  1.0
  O  O29  1  0.796  0.131  0.368  1.0
  O  O30  1  0.204  0.869  0.632  1.0
  O  O31  1  0.317  0.659  0.934  1.0
  O  O32  1  0.812  0.618  0.422  1.0
  O  O33  1  0.174  0.922  0.893  1.0
[/CIF]
.