The material structure described by LiVP2HO8 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(14), one O(3), one O(4), one O(7), 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 P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 75°. In the second Li site, Li(2) is bonded to one O(10), one O(11), one O(12), one O(16), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 76°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(13), one O(2), one O(3), one O(5), and one O(6) atom to form VO6 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, corners with two equivalent P(2)O4 tetrahedra, and  a cornercorner with one Li(1)O5 trigonal bipyramid. In the second V site, V(2) is bonded to one O(10), one O(11), one O(12), one O(14), one O(15), and one O(8) 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, corners with two equivalent P(4)O4 tetrahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O5 trigonal bipyramid. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(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 20-51°. In the second P site, P(2) is bonded to one O(1), one O(10), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid, and  a cornercorner with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 21-49°. In the third P site, P(3) is bonded to one O(11), one O(12), one O(6), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 18-50°. In the fourth P site, P(4) is bonded to one O(13), one O(14), one O(15), and one O(16) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid, and  a cornercorner with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 17-45°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(4) and one O(9) atom. In the second H site, H(2) is bonded in a linear geometry to one O(16) and one O(7) atom. There are sixteen 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(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one P(1), and one H(1) 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 120 degrees geometry to one V(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one P(2), and one H(2) atom. In the eighth O site, O(8) is bonded in a T-shaped geometry to one Li(1), one V(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(2), one P(3), and one H(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Li(2), one V(2), and one P(3) atom. In the twelfth O site, O(12) is bonded in a T-shaped geometry to one Li(2), one V(2), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a linear geometry to one V(1) and one P(4) atom. In the fourteenth O site, O(14) is bonded in a distorted T-shaped geometry to one Li(1), one V(2), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one V(2) and one P(4) atom. In the sixteenth O site, O(16) is bonded in a trigonal planar geometry to one Li(2), one P(4), and one H(2) atom. is represented by the CIF file [CIF]
data_LiVP2HO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.945
_cell_length_b   7.471
_cell_length_c   9.739
_cell_angle_alpha   75.031
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   558.454
_cell_formula_units_Z   4
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  0.130  0.394  0.332  1.0
  Li  Li1  1  0.369  0.897  0.074  1.0
  Li  Li2  1  0.869  0.103  0.926  1.0
  Li  Li3  1  0.630  0.606  0.668  1.0
  V  V4  1  0.507  0.248  0.376  1.0
  V  V5  1  0.992  0.742  0.126  1.0
  V  V6  1  0.492  0.258  0.874  1.0
  V  V7  1  0.007  0.752  0.624  1.0
  P  P8  1  0.347  0.520  0.556  1.0
  P  P9  1  0.847  0.480  0.444  1.0
  P  P10  1  0.156  0.011  0.312  1.0
  P  P11  1  0.652  0.986  0.192  1.0
  P  P12  1  0.353  0.517  0.065  1.0
  P  P13  1  0.853  0.483  0.935  1.0
  P  P14  1  0.152  0.014  0.808  1.0
  P  P15  1  0.656  0.989  0.688  1.0
  H  H16  1  0.508  0.757  0.364  1.0
  H  H17  1  0.007  0.235  0.143  1.0
  H  H18  1  0.507  0.765  0.857  1.0
  H  H19  1  0.008  0.243  0.636  1.0
  O  O20  1  0.553  0.101  0.559  1.0
  O  O21  1  0.173  0.568  0.603  1.0
  O  O22  1  0.827  0.608  0.546  1.0
  O  O23  1  0.456  0.690  0.497  1.0
  O  O24  1  0.053  0.899  0.441  1.0
  O  O25  1  0.328  0.066  0.358  1.0
  O  O26  1  0.956  0.310  0.503  1.0
  O  O27  1  0.327  0.392  0.454  1.0
  O  O28  1  0.675  0.109  0.295  1.0
  O  O29  1  0.059  0.195  0.247  1.0
  O  O30  1  0.673  0.432  0.397  1.0
  O  O31  1  0.949  0.596  0.310  1.0
  O  O32  1  0.548  0.809  0.252  1.0
  O  O33  1  0.170  0.892  0.203  1.0
  O  O34  1  0.825  0.935  0.138  1.0
  O  O35  1  0.551  0.094  0.058  1.0
  O  O36  1  0.452  0.401  0.196  1.0
  O  O37  1  0.176  0.557  0.119  1.0
  O  O38  1  0.837  0.611  0.039  1.0
  O  O39  1  0.439  0.699  0.994  1.0
  O  O40  1  0.051  0.906  0.942  1.0
  O  O41  1  0.325  0.065  0.862  1.0
  O  O42  1  0.939  0.301  0.006  1.0
  O  O43  1  0.337  0.389  0.961  1.0
  O  O44  1  0.670  0.108  0.797  1.0
  O  O45  1  0.048  0.191  0.748  1.0
  O  O46  1  0.676  0.443  0.881  1.0
  O  O47  1  0.952  0.599  0.804  1.0
  O  O48  1  0.559  0.805  0.753  1.0
  O  O49  1  0.175  0.891  0.705  1.0
  O  O50  1  0.828  0.934  0.642  1.0
  O  O51  1  0.449  0.404  0.690  1.0
[/CIF]
.
The material structure described by LiVP2HO8 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(14), one O(3), one O(4), one O(7), 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 P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 75°. In the second Li site, Li(2) is bonded to one O(10), one O(11), one O(12), one O(16), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 76°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(13), one O(2), one O(3), one O(5), and one O(6) atom to form VO6 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, corners with two equivalent P(2)O4 tetrahedra, and  a cornercorner with one Li(1)O5 trigonal bipyramid. In the second V site, V(2) is bonded to one O(10), one O(11), one O(12), one O(14), one O(15), and one O(8) 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, corners with two equivalent P(4)O4 tetrahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O5 trigonal bipyramid. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(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 20-51°. In the second P site, P(2) is bonded to one O(1), one O(10), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid, and  a cornercorner with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 21-49°. In the third P site, P(3) is bonded to one O(11), one O(12), one O(6), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 18-50°. In the fourth P site, P(4) is bonded to one O(13), one O(14), one O(15), and one O(16) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid, and  a cornercorner with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 17-45°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(4) and one O(9) atom. In the second H site, H(2) is bonded in a linear geometry to one O(16) and one O(7) atom. There are sixteen 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(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one P(1), and one H(1) 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 120 degrees geometry to one V(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one P(2), and one H(2) atom. In the eighth O site, O(8) is bonded in a T-shaped geometry to one Li(1), one V(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(2), one P(3), and one H(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Li(2), one V(2), and one P(3) atom. In the twelfth O site, O(12) is bonded in a T-shaped geometry to one Li(2), one V(2), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a linear geometry to one V(1) and one P(4) atom. In the fourteenth O site, O(14) is bonded in a distorted T-shaped geometry to one Li(1), one V(2), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one V(2) and one P(4) atom. In the sixteenth O site, O(16) is bonded in a trigonal planar geometry to one Li(2), one P(4), and one H(2) atom. is represented by the CIF file [CIF]
data_LiVP2HO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.945
_cell_length_b   7.471
_cell_length_c   9.739
_cell_angle_alpha   75.031
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   558.454
_cell_formula_units_Z   4
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  0.130  0.394  0.332  1.0
  Li  Li1  1  0.369  0.897  0.074  1.0
  Li  Li2  1  0.869  0.103  0.926  1.0
  Li  Li3  1  0.630  0.606  0.668  1.0
  V  V4  1  0.507  0.248  0.376  1.0
  V  V5  1  0.992  0.742  0.126  1.0
  V  V6  1  0.492  0.258  0.874  1.0
  V  V7  1  0.007  0.752  0.624  1.0
  P  P8  1  0.347  0.520  0.556  1.0
  P  P9  1  0.847  0.480  0.444  1.0
  P  P10  1  0.156  0.011  0.312  1.0
  P  P11  1  0.652  0.986  0.192  1.0
  P  P12  1  0.353  0.517  0.065  1.0
  P  P13  1  0.853  0.483  0.935  1.0
  P  P14  1  0.152  0.014  0.808  1.0
  P  P15  1  0.656  0.989  0.688  1.0
  H  H16  1  0.508  0.757  0.364  1.0
  H  H17  1  0.007  0.235  0.143  1.0
  H  H18  1  0.507  0.765  0.857  1.0
  H  H19  1  0.008  0.243  0.636  1.0
  O  O20  1  0.553  0.101  0.559  1.0
  O  O21  1  0.173  0.568  0.603  1.0
  O  O22  1  0.827  0.608  0.546  1.0
  O  O23  1  0.456  0.690  0.497  1.0
  O  O24  1  0.053  0.899  0.441  1.0
  O  O25  1  0.328  0.066  0.358  1.0
  O  O26  1  0.956  0.310  0.503  1.0
  O  O27  1  0.327  0.392  0.454  1.0
  O  O28  1  0.675  0.109  0.295  1.0
  O  O29  1  0.059  0.195  0.247  1.0
  O  O30  1  0.673  0.432  0.397  1.0
  O  O31  1  0.949  0.596  0.310  1.0
  O  O32  1  0.548  0.809  0.252  1.0
  O  O33  1  0.170  0.892  0.203  1.0
  O  O34  1  0.825  0.935  0.138  1.0
  O  O35  1  0.551  0.094  0.058  1.0
  O  O36  1  0.452  0.401  0.196  1.0
  O  O37  1  0.176  0.557  0.119  1.0
  O  O38  1  0.837  0.611  0.039  1.0
  O  O39  1  0.439  0.699  0.994  1.0
  O  O40  1  0.051  0.906  0.942  1.0
  O  O41  1  0.325  0.065  0.862  1.0
  O  O42  1  0.939  0.301  0.006  1.0
  O  O43  1  0.337  0.389  0.961  1.0
  O  O44  1  0.670  0.108  0.797  1.0
  O  O45  1  0.048  0.191  0.748  1.0
  O  O46  1  0.676  0.443  0.881  1.0
  O  O47  1  0.952  0.599  0.804  1.0
  O  O48  1  0.559  0.805  0.753  1.0
  O  O49  1  0.175  0.891  0.705  1.0
  O  O50  1  0.828  0.934  0.642  1.0
  O  O51  1  0.449  0.404  0.690  1.0
[/CIF]
.