data_LiVP2HO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.47
_cell_length_b   7.94
_cell_length_c   9.74
_cell_angle_alpha   90.0
_cell_angle_beta   104.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiVP2HO8
_chemical_formula_sum   'Li4 V4 P8 H4 O32'
_cell_volume   558.45
_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  0.69  0.03  0.12  1.0
  Li  Li1  1  0.58  0.93  0.7  1.0
  Li  Li2  1  0.37  0.9  0.71  1.0
  Li  Li3  1  0.27  0.01  0.28  1.0
  V  V4  1  0.67  0.02  0.54  1.0
  V  V5  1  0.61  0.88  0.19  1.0
  V  V6  1  0.34  0.91  0.22  1.0
  V  V7  1  0.28  0.05  0.87  1.0
  P  P8  1  0.19  0.76  0.23  1.0
  P  P9  1  0.77  0.73  0.18  1.0
  P  P10  1  0.61  0.24  0.94  1.0
  P  P11  1  0.62  0.18  0.8  1.0
  P  P12  1  0.45  0.8  0.61  1.0
  P  P13  1  0.51  0.78  0.8  1.0
  P  P14  1  0.33  0.21  0.61  1.0
  P  P15  1  0.35  0.21  0.47  1.0
  H  H16  1  0.9  0.03  0.43  1.0
  H  H17  1  0.35  0.06  0.35  1.0
  H  H18  1  0.6  0.03  0.06  1.0
  H  H19  1  0.06  0.06  0.98  1.0
  O  O20  1  0.31  0.39  0.26  1.0
  O  O21  1  0.71  0.38  0.67  1.0
  O  O22  1  0.56  0.57  0.14  1.0
  O  O23  1  0.06  0.62  0.67  1.0
  O  O24  1  0.64  0.42  0.15  1.0
  O  O25  1  0.08  0.6  0.36  1.0
  O  O26  1  0.89  0.6  0.73  1.0
  O  O27  1  0.4  0.6  0.27  1.0
  O  O28  1  0.92  0.36  0.77  1.0
  O  O29  1  0.39  0.47  0.33  1.0
  O  O30  1  0.24  0.35  0.74  1.0
  O  O31  1  0.24  0.54  0.92  1.0
  O  O32  1  0.8  0.35  0.37  1.0
  O  O33  1  0.29  0.35  0.91  1.0
  O  O34  1  0.14  0.55  0.3  1.0
  O  O35  1  0.62  0.37  0.54  1.0
  O  O36  1  0.99  0.59  0.84  1.0
  O  O37  1  0.01  0.4  0.12  1.0
  O  O38  1  0.81  0.65  0.37  1.0
  O  O39  1  0.75  0.49  0.36  1.0
  O  O40  1  0.33  0.4  0.87  1.0
  O  O41  1  0.82  0.58  0.11  1.0
  O  O42  1  0.21  0.46  0.05  1.0
  O  O43  1  0.14  0.67  0.04  1.0
  O  O44  1  0.66  0.32  0.5  1.0
  O  O45  1  0.16  0.38  0.04  1.0
  O  O46  1  0.94  0.37  0.29  1.0
  O  O47  1  0.97  0.56  0.57  1.0
  O  O48  1  0.56  0.44  0.08  1.0
  O  O49  1  0.04  0.39  0.64  1.0
  O  O50  1  0.88  0.58  0.04  1.0
  O  O51  1  0.72  0.57  0.49  1.0

data_LiVP2HO8
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.47
_cell_length_b   7.94
_cell_length_c   9.74
_cell_angle_alpha   90.0
_cell_angle_beta   104.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiVP2HO8
_chemical_formula_sum   'Li4 V4 P8 H4 O32'
_cell_volume   558.45
_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  0.27  0.01  0.28  1.0
  Li  Li1  1  0.37  0.9  0.71  1.0
  Li  Li2  1  0.58  0.93  0.7  1.0
  Li  Li3  1  0.69  0.03  0.12  1.0
  V  V4  1  0.28  0.05  0.87  1.0
  V  V5  1  0.34  0.91  0.22  1.0
  V  V6  1  0.61  0.88  0.19  1.0
  V  V7  1  0.67  0.02  0.54  1.0
  P  P8  1  0.19  0.76  0.23  1.0
  P  P9  1  0.33  0.21  0.61  1.0
  P  P10  1  0.35  0.21  0.47  1.0
  P  P11  1  0.45  0.8  0.61  1.0
  P  P12  1  0.51  0.78  0.8  1.0
  P  P13  1  0.61  0.24  0.94  1.0
  P  P14  1  0.62  0.18  0.8  1.0
  P  P15  1  0.77  0.73  0.18  1.0
  H  H16  1  0.06  0.06  0.98  1.0
  H  H17  1  0.35  0.06  0.35  1.0
  H  H18  1  0.6  0.03  0.06  1.0
  H  H19  1  0.9  0.03  0.43  1.0
  O  O20  1  0.01  0.4  0.12  1.0
  O  O21  1  0.04  0.39  0.64  1.0
  O  O22  1  0.06  0.62  0.67  1.0
  O  O23  1  0.08  0.6  0.36  1.0
  O  O24  1  0.14  0.55  0.3  1.0
  O  O25  1  0.14  0.67  0.04  1.0
  O  O26  1  0.16  0.38  0.04  1.0
  O  O27  1  0.21  0.46  0.05  1.0
  O  O28  1  0.24  0.54  0.92  1.0
  O  O29  1  0.24  0.35  0.74  1.0
  O  O30  1  0.29  0.35  0.91  1.0
  O  O31  1  0.31  0.39  0.26  1.0
  O  O32  1  0.33  0.4  0.87  1.0
  O  O33  1  0.39  0.47  0.33  1.0
  O  O34  1  0.4  0.6  0.27  1.0
  O  O35  1  0.56  0.57  0.14  1.0
  O  O36  1  0.56  0.44  0.08  1.0
  O  O37  1  0.62  0.37  0.54  1.0
  O  O38  1  0.64  0.42  0.15  1.0
  O  O39  1  0.66  0.32  0.5  1.0
  O  O40  1  0.71  0.38  0.67  1.0
  O  O41  1  0.72  0.57  0.49  1.0
  O  O42  1  0.75  0.49  0.36  1.0
  O  O43  1  0.8  0.35  0.37  1.0
  O  O44  1  0.81  0.65  0.37  1.0
  O  O45  1  0.82  0.58  0.11  1.0
  O  O46  1  0.88  0.58  0.04  1.0
  O  O47  1  0.89  0.6  0.73  1.0
  O  O48  1  0.92  0.36  0.77  1.0
  O  O49  1  0.94  0.37  0.29  1.0
  O  O50  1  0.97  0.56  0.57  1.0
  O  O51  1  0.99  0.59  0.84  1.0

Li Li Li Li V V V V P P P P P P P P H H H H O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O
Li Li Li Li V V V V P P P P P P P P H H H H O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 18 o o o 0 5 o - o 1 12 o o o 1 13 o o o 1 2 o o o 1 4 o + o 2 12 o o o 2 13 o o o 2 7 o + o 3 17 o o o 3 6 o - o 3 8 o - o 3 19 o o - 4 44 o o o 4 16 o o o 5 18 o + o 5 9 o o o 6 8 o o o 6 19 o + - 7 30 o o o 7 19 o o o 7 18 o o + 7 40 o o o 7 33 o o o 7 10 o o o 8 43 o o o 8 34 o o o 8 25 o o o 8 27 o o o 9 41 o o o 10 11 o o o 12 13 o o o 14 15 o o o 16 32 o o o 19 37 o o + 19 33 o o o 19 45 o o + 20 29 o o o 21 35 o o o 21 28 o o o 22 48 o o o 22 24 o o o 23 47 - o o 23 49 o o o 24 48 o o o 25 34 o o o 26 36 o o o 26 28 o o o 27 29 o o o 28 49 + o o 28 36 o o o 30 49 o o o 30 40 o o o 30 33 o o o 31 42 o o + 31 40 o o o 31 33 o o o 31 43 o o + 32 39 o o o 32 46 o o o 33 40 o o o 35 44 o o o 35 51 o o o 36 43 + o + 37 46 - o o 37 50 - o o 37 45 o o o 37 42 o o o 38 39 o o o 38 51 o o o 39 51 o o o 41 50 o o o 42 45 o o o 42 43 o o o 43 50 - o o 47 49 + o o 47 51 o o o 
LiVP2HO8 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted single-bond geometry to one V(2) and one H(3) atom. The Li(1)-V(2) bond length is 1.52 Å. The Li(1)-H(3) bond length is 0.78 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one V(1), one P(4), one P(5), and one P(6) atom. The Li(2)-V(1) bond length is 2.00 Å. The Li(2)-P(4) bond length is 2.21 Å. The Li(2)-P(5) bond length is 1.55 Å. The Li(2)-P(6) bond length is 1.75 Å. In the third Li site, Li(3) is bonded in a 2-coordinate geometry to one V(4), one P(5), and one P(6) atom. The Li(3)-V(4) bond length is 2.20 Å. The Li(3)-P(5) bond length is 1.48 Å. The Li(3)-P(6) bond length is 1.55 Å. In the fourth Li site, Li(4) is bonded in a distorted water-like geometry to one V(3), one P(1), and one H(2) atom. The Li(4)-V(3) bond length is 1.21 Å. The Li(4)-P(1) bond length is 2.08 Å. The Li(4)-H(2) bond length is 0.88 Å. There are four inequivalent V sites. In the first V site, V(1) is bonded in a 3-coordinate geometry to one Li(2), one H(1), and one O(25) atom. The V(1)-H(1) bond length is 2.25 Å. The V(1)-O(25) bond length is 2.39 Å. In the second V site, V(2) is bonded in a 2-coordinate geometry to one Li(1), one P(2), and one O(3) atom. The V(2)-P(2) bond length is 1.69 Å. The V(2)-O(3) bond length is 2.52 Å. In the third V site, V(3) is bonded in a distorted L-shaped geometry to one Li(4) and one P(1) atom. The V(3)-P(1) bond length is 1.69 Å. In the fourth V site, V(4) is bonded in a 3-coordinate geometry to one Li(3), one H(4), and one O(14) atom. The V(4)-H(4) bond length is 2.25 Å. The V(4)-O(14) bond length is 2.39 Å. There are eight inequivalent P sites. In the first P site, P(1) is bonded in a 6-coordinate geometry to one Li(4), one V(3), one O(15), one O(24), one O(6), and one O(8) atom. The P(1)-O(15) bond length is 1.84 Å. The P(1)-O(24) bond length is 1.89 Å. The P(1)-O(6) bond length is 2.12 Å. The P(1)-O(8) bond length is 1.99 Å. In the second P site, P(2) is bonded in a 4-coordinate geometry to one V(2), one O(19), one O(22), and one O(3) atom. The P(2)-O(19) bond length is 1.89 Å. The P(2)-O(22) bond length is 1.46 Å. The P(2)-O(3) bond length is 1.99 Å. In the third P site, P(3) is bonded in a 2-coordinate geometry to one P(4) and one O(29) atom. The P(3)-P(4) bond length is 1.41 Å. The P(3)-O(29) bond length is 2.23 Å. In the fourth P site, P(4) is bonded in a distorted trigonal planar geometry to one Li(2), one P(3), and one O(2) atom. The P(4)-O(2) bond length is 2.20 Å. In the fifth P site, P(5) is bonded in a 2-coordinate geometry to one Li(2) and one Li(3) atom. In the sixth P site, P(6) is bonded in a 2-coordinate geometry to one Li(2) and one Li(3) atom. In the seventh P site, P(7) is bonded in a 1-coordinate geometry to one P(8) and one O(11) atom. The P(7)-P(8) bond length is 1.34 Å. The P(7)-O(11) bond length is 1.92 Å. In the eighth P site, P(8) is bonded in a 2-coordinate geometry to one P(7) and one H(2) atom. The P(8)-H(2) bond length is 1.71 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one V(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one Li(4) and one P(8) atom. In the third H site, H(3) is bonded in a single-bond geometry to one Li(1) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one V(4) atom. There are thirty-two inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one O(10) atom. The O(1)-O(10) bond length is 0.99 Å. In the second O site, O(2) is bonded in a 3-coordinate geometry to one P(4), one O(16), and one O(9) atom. The O(2)-O(16) bond length is 1.27 Å. The O(2)-O(9) bond length is 1.59 Å. In the third O site, O(3) is bonded in a 5-coordinate geometry to one V(2), one P(2), one O(29), one O(5), and one O(8) atom. The O(3)-O(29) bond length is 1.21 Å. The O(3)-O(5) bond length is 1.39 Å. The O(3)-O(8) bond length is 1.92 Å. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one O(28), one O(30), and one O(7) atom. The O(4)-O(28) bond length is 1.23 Å. The O(4)-O(30) bond length is 1.92 Å. The O(4)-O(7) bond length is 1.57 Å. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one O(29) and one O(3) atom. The O(5)-O(29) bond length is 0.81 Å. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one P(1) and one O(15) atom. The O(6)-O(15) bond length is 0.98 Å. In the seventh O site, O(7) is bonded in a 1-coordinate geometry to one O(17), one O(4), and one O(9) atom. The O(7)-O(17) bond length is 1.12 Å. The O(7)-O(9) bond length is 1.92 Å. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one P(1), one O(10), and one O(3) atom. The O(8)-O(10) bond length is 1.21 Å. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one O(17), one O(2), one O(30), and one O(7) atom. The O(9)-O(17) bond length is 1.96 Å. The O(9)-O(30) bond length is 1.81 Å. In the tenth O site, O(10) is bonded in a water-like geometry to one O(1) and one O(8) atom. In the eleventh O site, O(11) is bonded in a 1-coordinate geometry to one P(7) and one O(30) atom. The O(11)-O(30) bond length is 1.62 Å. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one O(14), one O(17), one O(21), one O(23), and one O(24) atom. The O(12)-O(14) bond length is 1.58 Å. The O(12)-O(17) bond length is 1.87 Å. The O(12)-O(21) bond length is 1.47 Å. The O(12)-O(23) bond length is 1.54 Å. The O(12)-O(24) bond length is 1.89 Å. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one O(20), one O(25), and one O(27) atom. The O(13)-O(20) bond length is 1.16 Å. The O(13)-O(25) bond length is 1.78 Å. The O(13)-O(27) bond length is 1.53 Å. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one V(4), one O(12), and one O(21) atom. The O(14)-O(21) bond length is 0.73 Å. In the fifteenth O site, O(15) is bonded in an L-shaped geometry to one P(1) and one O(6) atom. In the sixteenth O site, O(16) is bonded in a distorted single-bond geometry to one O(2), one O(25), and one O(32) atom. The O(16)-O(25) bond length is 0.73 Å. The O(16)-O(32) bond length is 1.82 Å. In the seventeenth O site, O(17) is bonded in a 1-coordinate geometry to one O(12), one O(7), and one O(9) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one O(26), one O(27), and one O(31) atom. The O(18)-O(26) bond length is 1.53 Å. The O(18)-O(27) bond length is 1.85 Å. The O(18)-O(31) bond length is 1.79 Å. In the nineteenth O site, O(19) is bonded in a distorted water-like geometry to one P(2), one O(20), and one O(32) atom. The O(19)-O(20) bond length is 1.31 Å. The O(19)-O(32) bond length is 1.68 Å. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one O(13), one O(19), and one O(32) atom. The O(20)-O(32) bond length is 1.54 Å. In the twenty-first O site, O(21) is bonded in a distorted single-bond geometry to one O(12) and one O(14) atom. In the twenty-second O site, O(22) is bonded in a distorted bent 120 degrees geometry to one P(2) and one O(31) atom. The O(22)-O(31) bond length is 0.90 Å. In the twenty-third O site, O(23) is bonded in a distorted single-bond geometry to one O(12) and one O(26) atom. The O(23)-O(26) bond length is 0.75 Å. In the twenty-fourth O site, O(24) is bonded in a distorted single-bond geometry to one P(1) and one O(12) atom. In the twenty-fifth O site, O(25) is bonded in a 1-coordinate geometry to one V(1), one O(13), and one O(16) atom. In the twenty-sixth O site, O(26) is bonded in a distorted single-bond geometry to one O(18) and one O(23) atom. In the twenty-seventh O site, O(27) is bonded in a distorted bent 150 degrees geometry to one O(13) and one O(18) atom. In the twenty-eighth O site, O(28) is bonded in a 3-coordinate geometry to one O(30), one O(32), and one O(4) atom. The O(28)-O(30) bond length is 1.57 Å. The O(28)-O(32) bond length is 1.84 Å. In the twenty-ninth O site, O(29) is bonded in a distorted T-shaped geometry to one P(3), one O(3), and one O(5) atom. In the thirtieth O site, O(30) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(28), one O(4), and one O(9) atom. In the thirty-first O site, O(31) is bonded in a distorted single-bond geometry to one O(18) and one O(22) atom. In the thirty-second O site, O(32) is bonded in a 4-coordinate geometry to one O(16), one O(19), one O(20), and one O(28) atom.