The crystal structure described by LiV3P3(HO6)2 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a square co-planar geometry to four equivalent O(4) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(4), one O(5), one O(6), and two equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra, and  an edgeedge with one V(2)O6 octahedra. In the second V site, V(2) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent V(1)O6 octahedra. There are two 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(5) atom to form PO4 tetrahedra that share corners with two equivalent V(2)O6 octahedra and corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-56°. In the second P site, P(2) is bonded to two equivalent O(1) and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with two equivalent V(2)O6 octahedra and corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-58°. H(1) is bonded in a linear geometry to one O(1) and one O(2) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(1), one P(2), and one H(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one V(2), one P(1), and one H(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent V(1) and one P(1) atom. In the fourth O site, O(4) is bonded to two equivalent Li(1), one V(1), and one P(1) atom to form a mixture of distorted edge and corner-sharing OLi2VP tetrahedra. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one P(2) atom. is represented by the CIF card [CIF]
data_LiV3P3(HO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.672
_cell_length_b   8.672
_cell_length_c   6.685
_cell_angle_alpha   72.716
_cell_angle_beta   72.716
_cell_angle_gamma   91.962
_symmetry_Int_Tables_number   1
_cell_volume   454.160
_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  0.489  0.511  0.750  1.0
  Li  Li1  1  0.511  0.489  0.250  1.0
  V  V2  1  0.868  0.543  0.883  1.0
  V  V3  1  0.543  0.868  0.383  1.0
  V  V4  1  0.787  0.213  0.750  1.0
  V  V5  1  0.213  0.787  0.250  1.0
  V  V6  1  0.457  0.132  0.617  1.0
  V  V7  1  0.132  0.457  0.117  1.0
  P  P8  1  0.600  0.820  0.896  1.0
  P  P9  1  0.820  0.600  0.396  1.0
  P  P10  1  0.176  0.824  0.750  1.0
  P  P11  1  0.824  0.176  0.250  1.0
  P  P12  1  0.180  0.400  0.604  1.0
  P  P13  1  0.400  0.180  0.104  1.0
  H  H14  1  0.875  0.878  0.813  1.0
  H  H15  1  0.878  0.875  0.313  1.0
  H  H16  1  0.122  0.125  0.687  1.0
  H  H17  1  0.125  0.122  0.187  1.0
  O  O18  1  0.995  0.789  0.765  1.0
  O  O19  1  0.763  0.935  0.853  1.0
  O  O20  1  0.789  0.995  0.265  1.0
  O  O21  1  0.935  0.763  0.353  1.0
  O  O22  1  0.537  0.890  0.700  1.0
  O  O23  1  0.635  0.643  0.924  1.0
  O  O24  1  0.824  0.477  0.616  1.0
  O  O25  1  0.890  0.537  0.200  1.0
  O  O26  1  0.643  0.635  0.424  1.0
  O  O27  1  0.477  0.824  0.116  1.0
  O  O28  1  0.212  0.717  0.959  1.0
  O  O29  1  0.283  0.788  0.541  1.0
  O  O30  1  0.717  0.212  0.459  1.0
  O  O31  1  0.788  0.283  0.041  1.0
  O  O32  1  0.523  0.176  0.884  1.0
  O  O33  1  0.357  0.365  0.576  1.0
  O  O34  1  0.110  0.463  0.800  1.0
  O  O35  1  0.176  0.523  0.384  1.0
  O  O36  1  0.365  0.357  0.076  1.0
  O  O37  1  0.463  0.110  0.300  1.0
  O  O38  1  0.065  0.237  0.647  1.0
  O  O39  1  0.211  0.005  0.735  1.0
  O  O40  1  0.237  0.065  0.147  1.0
  O  O41  1  0.005  0.211  0.235  1.0
[/CIF]
.
The crystal structure described by LiV3P3(HO6)2 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a square co-planar geometry to four equivalent O(4) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(4), one O(5), one O(6), and two equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra, and  an edgeedge with one V(2)O6 octahedra. In the second V site, V(2) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent V(1)O6 octahedra. There are two 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(5) atom to form PO4 tetrahedra that share corners with two equivalent V(2)O6 octahedra and corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-56°. In the second P site, P(2) is bonded to two equivalent O(1) and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with two equivalent V(2)O6 octahedra and corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-58°. H(1) is bonded in a linear geometry to one O(1) and one O(2) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(1), one P(2), and one H(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one V(2), one P(1), and one H(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent V(1) and one P(1) atom. In the fourth O site, O(4) is bonded to two equivalent Li(1), one V(1), and one P(1) atom to form a mixture of distorted edge and corner-sharing OLi2VP tetrahedra. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one P(2) atom. is represented by the CIF card [CIF]
data_LiV3P3(HO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.672
_cell_length_b   8.672
_cell_length_c   6.685
_cell_angle_alpha   72.716
_cell_angle_beta   72.716
_cell_angle_gamma   91.962
_symmetry_Int_Tables_number   1
_cell_volume   454.160
_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  0.489  0.511  0.750  1.0
  Li  Li1  1  0.511  0.489  0.250  1.0
  V  V2  1  0.868  0.543  0.883  1.0
  V  V3  1  0.543  0.868  0.383  1.0
  V  V4  1  0.787  0.213  0.750  1.0
  V  V5  1  0.213  0.787  0.250  1.0
  V  V6  1  0.457  0.132  0.617  1.0
  V  V7  1  0.132  0.457  0.117  1.0
  P  P8  1  0.600  0.820  0.896  1.0
  P  P9  1  0.820  0.600  0.396  1.0
  P  P10  1  0.176  0.824  0.750  1.0
  P  P11  1  0.824  0.176  0.250  1.0
  P  P12  1  0.180  0.400  0.604  1.0
  P  P13  1  0.400  0.180  0.104  1.0
  H  H14  1  0.875  0.878  0.813  1.0
  H  H15  1  0.878  0.875  0.313  1.0
  H  H16  1  0.122  0.125  0.687  1.0
  H  H17  1  0.125  0.122  0.187  1.0
  O  O18  1  0.995  0.789  0.765  1.0
  O  O19  1  0.763  0.935  0.853  1.0
  O  O20  1  0.789  0.995  0.265  1.0
  O  O21  1  0.935  0.763  0.353  1.0
  O  O22  1  0.537  0.890  0.700  1.0
  O  O23  1  0.635  0.643  0.924  1.0
  O  O24  1  0.824  0.477  0.616  1.0
  O  O25  1  0.890  0.537  0.200  1.0
  O  O26  1  0.643  0.635  0.424  1.0
  O  O27  1  0.477  0.824  0.116  1.0
  O  O28  1  0.212  0.717  0.959  1.0
  O  O29  1  0.283  0.788  0.541  1.0
  O  O30  1  0.717  0.212  0.459  1.0
  O  O31  1  0.788  0.283  0.041  1.0
  O  O32  1  0.523  0.176  0.884  1.0
  O  O33  1  0.357  0.365  0.576  1.0
  O  O34  1  0.110  0.463  0.800  1.0
  O  O35  1  0.176  0.523  0.384  1.0
  O  O36  1  0.365  0.357  0.076  1.0
  O  O37  1  0.463  0.110  0.300  1.0
  O  O38  1  0.065  0.237  0.647  1.0
  O  O39  1  0.211  0.005  0.735  1.0
  O  O40  1  0.237  0.065  0.147  1.0
  O  O41  1  0.005  0.211  0.235  1.0
[/CIF]
.