data_LiVP3HO10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.31
_cell_length_b   7.31
_cell_length_c   9.59
_cell_angle_alpha   107.87
_cell_angle_beta   107.87
_cell_angle_gamma   68.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiVP3HO10
_chemical_formula_sum   'Li2 V2 P6 H2 O20'
_cell_volume   443.57
_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  0.37  0.5  0.68  1.0
  Li  Li1  1  0.15  0.5  0.23  1.0
  V  V2  1  0.24  0.06  0.45  1.0
  V  V3  1  0.02  0.94  0.0  1.0
  P  P4  1  0.74  0.4  0.09  1.0
  P  P5  1  0.52  0.6  0.64  1.0
  P  P6  1  0.37  0.09  0.68  1.0
  P  P7  1  0.15  0.91  0.23  1.0
  P  P8  1  1.0  0.4  0.27  1.0
  P  P9  1  0.78  0.6  0.81  1.0
  H  H10  1  0.02  0.06  0.0  1.0
  H  H11  1  0.24  0.94  0.45  1.0
  O  O12  1  0.56  0.11  0.24  1.0
  O  O13  1  0.34  0.89  0.78  1.0
  O  O14  1  0.31  0.42  0.08  1.0
  O  O15  1  0.79  0.03  0.07  1.0
  O  O16  1  0.67  0.2  0.56  1.0
  O  O17  1  0.09  0.58  0.62  1.0
  O  O18  1  0.57  0.97  0.61  1.0
  O  O19  1  0.04  0.87  0.44  1.0
  O  O20  1  0.46  0.8  0.11  1.0
  O  O21  1  0.7  0.87  0.92  1.0
  O  O22  1  0.82  0.13  0.99  1.0
  O  O23  1  0.06  0.2  0.8  1.0
  O  O24  1  0.48  0.13  0.47  1.0
  O  O25  1  0.95  0.03  0.3  1.0
  O  O26  1  0.42  0.42  0.28  1.0
  O  O27  1  0.84  0.8  0.34  1.0
  O  O28  1  0.73  0.97  0.84  1.0
  O  O29  1  0.2  0.58  0.83  1.0
  O  O30  1  0.18  0.11  0.12  1.0
  O  O31  1  0.96  0.89  0.67  1.0

data_LiVP3HO10
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.31
_cell_length_b   7.31
_cell_length_c   9.59
_cell_angle_alpha   72.13
_cell_angle_beta   72.13
_cell_angle_gamma   68.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiVP3HO10
_chemical_formula_sum   'Li2 V2 P6 H2 O20'
_cell_volume   443.57
_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  0.63  0.5  0.68  1.0
  Li  Li1  1  0.85  0.5  0.23  1.0
  V  V2  1  0.76  0.94  0.45  1.0
  V  V3  1  0.98  0.06  -0.0  1.0
  P  P4  1  0.0  0.6  0.27  1.0
  P  P5  1  0.22  0.4  0.81  1.0
  P  P6  1  0.26  0.6  0.09  1.0
  P  P7  1  0.48  0.4  0.64  1.0
  P  P8  1  0.63  0.91  0.68  1.0
  P  P9  1  0.85  0.09  0.23  1.0
  H  H10  1  0.76  0.06  0.45  1.0
  H  H11  1  0.98  0.94  -0.0  1.0
  O  O12  1  0.04  0.11  0.67  1.0
  O  O13  1  0.05  0.97  0.3  1.0
  O  O14  1  0.16  0.2  0.34  1.0
  O  O15  1  0.18  0.87  0.99  1.0
  O  O16  1  0.21  0.97  0.07  1.0
  O  O17  1  0.27  0.03  0.84  1.0
  O  O18  1  0.3  0.13  0.92  1.0
  O  O19  1  0.33  0.8  0.56  1.0
  O  O20  1  0.43  0.03  0.61  1.0
  O  O21  1  0.44  0.89  0.24  1.0
  O  O22  1  0.52  0.87  0.47  1.0
  O  O23  1  0.54  0.2  0.11  1.0
  O  O24  1  0.58  0.58  0.28  1.0
  O  O25  1  0.66  0.11  0.78  1.0
  O  O26  1  0.69  0.58  0.08  1.0
  O  O27  1  0.8  0.42  0.83  1.0
  O  O28  1  0.82  0.89  0.12  1.0
  O  O29  1  0.91  0.42  0.62  1.0
  O  O30  1  0.94  0.8  0.8  1.0
  O  O31  1  0.96  0.13  0.44  1.0

Li Li V V P P P P P P H H O O O O O O O O O O O O O O O O O O O O
LiPO3LiVP4HO10HVO4POO2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one phosphinous acid molecule, two water atoms, one HVO4 cluster, one LiPO3 cluster, and one LiVP4HO10 cluster. In the HVO4 cluster, V(1) is bonded in a distorted single-bond geometry to one H(2) and one O(13) atom. The V(1)-H(2) bond length is 0.90 Å. The V(1)-O(13) bond length is 1.94 Å. H(2) is bonded in a distorted single-bond geometry to one V(1) and one O(8) atom. The H(2)-O(8) bond length is 1.66 Å. There are four inequivalent O sites. In the first O site, O(5) is bonded in a single-bond geometry to one O(13) atom. The O(5)-O(13) bond length is 1.63 Å. In the second O site, O(8) is bonded in a 1-coordinate geometry to one H(2) and one O(16) atom. The O(8)-O(16) bond length is 1.63 Å. In the third O site, O(13) is bonded in a distorted single-bond geometry to one V(1) and one O(5) atom. In the fourth O site, O(16) is bonded in a single-bond geometry to one O(8) atom. In the LiPO3 cluster, Li(2) is bonded in a 3-coordinate geometry to one P(5), one O(15), and one O(3) atom. The Li(2)-P(5) bond length is 1.68 Å. The Li(2)-O(15) bond length is 1.82 Å. The Li(2)-O(3) bond length is 1.96 Å. P(5) is bonded in a distorted single-bond geometry to one Li(2) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one O(15) atom. The O(1)-O(15) bond length is 2.07 Å. In the second O site, O(3) is bonded in a distorted single-bond geometry to one Li(2) atom. In the third O site, O(15) is bonded in a single-bond geometry to one Li(2) and one O(1) atom. In the LiVP4HO10 cluster, Li(1) is bonded in a 3-coordinate geometry to one P(2), one O(18), and one O(6) atom. The Li(1)-P(2) bond length is 1.68 Å. The Li(1)-O(18) bond length is 1.96 Å. The Li(1)-O(6) bond length is 1.82 Å. V(2) is bonded in a distorted single-bond geometry to one H(1), one O(17), one O(18), and one O(4) atom. The V(2)-H(1) bond length is 0.90 Å. The V(2)-O(17) bond length is 2.18 Å. The V(2)-O(18) bond length is 2.75 Å. The V(2)-O(4) bond length is 1.83 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded in a distorted single-bond geometry to one O(11) atom. The P(1)-O(11) bond length is 1.92 Å. In the second P site, P(2) is bonded in a distorted single-bond geometry to one Li(1) and one O(2) atom. The P(2)-O(2) bond length is 2.32 Å. In the third P site, P(3) is bonded in a 2-coordinate geometry to one O(2) and one O(7) atom. The P(3)-O(2) bond length is 2.11 Å. The P(3)-O(7) bond length is 1.63 Å. In the fourth P site, P(6) is bonded in a single-bond geometry to one O(10) atom. The P(6)-O(10) bond length is 1.92 Å. H(1) is bonded in a distorted T-shaped geometry to one V(2), one O(11), and one O(19) atom. The H(1)-O(11) bond length is 1.33 Å. The H(1)-O(19) bond length is 1.45 Å. There are ten inequivalent O sites. In the first O site, O(2) is bonded in a 2-coordinate geometry to one P(2) and one P(3) atom. In the second O site, O(4) is bonded in a 3-coordinate geometry to one V(2), one O(10), and one O(11) atom. The O(4)-O(10) bond length is 1.65 Å. The O(4)-O(11) bond length is 1.33 Å. In the third O site, O(6) is bonded in a single-bond geometry to one Li(1), one O(18), and one O(20) atom. The O(6)-O(18) bond length is 1.88 Å. The O(6)-O(20) bond length is 2.07 Å. In the fourth O site, O(7) is bonded in a single-bond geometry to one P(3) atom. In the fifth O site, O(10) is bonded in a 2-coordinate geometry to one P(6), one O(17), and one O(4) atom. The O(10)-O(17) bond length is 1.33 Å. In the sixth O site, O(11) is bonded in a 1-coordinate geometry to one P(1), one H(1), one O(17), and one O(4) atom. The O(11)-O(17) bond length is 1.65 Å. In the seventh O site, O(17) is bonded in a 3-coordinate geometry to one V(2), one O(10), and one O(11) atom. In the eighth O site, O(18) is bonded in a 3-coordinate geometry to one Li(1), one V(2), and one O(6) atom. In the ninth O site, O(19) is bonded in a 1-coordinate geometry to one H(1) atom. In the tenth O site, O(20) is bonded in a 1-coordinate geometry to one O(6) atom.