data_Li5V2Ni3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   7.77
_cell_length_c   10.22
_cell_angle_alpha   71.19
_cell_angle_beta   79.54
_cell_angle_gamma   71.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5V2Ni3O10
_chemical_formula_sum   'Li10 V4 Ni6 O20'
_cell_volume   362.54
_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  0.25  0.41  0.39  1.0
  Li  Li1  1  0.16  0.82  0.25  1.0
  Li  Li2  1  0.92  0.38  0.82  1.0
  Li  Li3  1  0.85  0.78  0.63  1.0
  Li  Li4  1  0.56  0.45  0.0  1.0
  Li  Li5  1  0.49  0.85  0.81  1.0
  Li  Li6  1  0.04  0.87  0.05  1.0
  Li  Li7  1  0.91  0.37  0.84  1.0
  Li  Li8  1  0.5  0.87  0.8  1.0
  Li  Li9  1  0.37  0.36  0.59  1.0
  V  V10  1  0.77  0.83  0.5  1.0
  V  V11  1  0.69  0.31  0.29  1.0
  V  V12  1  0.72  0.92  0.34  1.0
  V  V13  1  0.64  0.4  0.14  1.0
  Ni  Ni14  1  0.93  0.43  0.82  1.0
  Ni  Ni15  1  0.21  0.34  0.39  1.0
  Ni  Ni16  1  0.2  0.89  0.25  1.0
  Ni  Ni17  1  0.0  0.0  0.0  1.0
  Ni  Ni18  1  0.15  0.77  0.21  1.0
  Ni  Ni19  1  0.26  0.46  0.42  1.0
  O  O20  1  0.55  0.73  0.38  1.0
  O  O21  1  0.59  0.24  0.55  1.0
  O  O22  1  0.82  0.99  0.09  1.0
  O  O23  1  0.86  0.5  0.26  1.0
  O  O24  1  0.96  0.23  0.3  1.0
  O  O25  1  0.87  0.72  0.08  1.0
  O  O26  1  0.54  0.51  0.55  1.0
  O  O27  1  0.45  0.0  0.33  1.0
  O  O28  1  0.02  0.46  0.36  1.0
  O  O29  1  0.94  0.75  0.16  1.0
  O  O30  1  0.47  0.48  0.47  1.0
  O  O31  1  0.39  0.77  0.28  1.0
  O  O32  1  0.28  0.88  0.55  1.0
  O  O33  1  0.21  0.3  0.36  1.0
  O  O34  1  0.2  0.93  0.28  1.0
  O  O35  1  0.13  0.35  0.09  1.0
  O  O36  1  0.25  0.9  0.52  1.0
  O  O37  1  0.17  0.32  0.34  1.0
  O  O38  1  0.24  0.91  0.3  1.0
  O  O39  1  0.16  0.33  0.11  1.0

data_Li5V2Ni3O10
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.1
_cell_length_b   7.77
_cell_length_c   10.22
_cell_angle_alpha   71.19
_cell_angle_beta   79.54
_cell_angle_gamma   71.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5V2Ni3O10
_chemical_formula_sum   'Li10 V4 Ni6 O20'
_cell_volume   362.54
_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  0.04  0.87  0.05  1.0
  Li  Li1  1  0.16  0.82  0.25  1.0
  Li  Li2  1  0.25  0.41  0.39  1.0
  Li  Li3  1  0.37  0.36  0.59  1.0
  Li  Li4  1  0.49  0.85  0.81  1.0
  Li  Li5  1  0.5  0.87  0.8  1.0
  Li  Li6  1  0.56  0.45  0.0  1.0
  Li  Li7  1  0.85  0.78  0.63  1.0
  Li  Li8  1  0.91  0.37  0.84  1.0
  Li  Li9  1  0.92  0.38  0.82  1.0
  V  V10  1  0.64  0.4  0.14  1.0
  V  V11  1  0.69  0.31  0.29  1.0
  V  V12  1  0.72  0.92  0.34  1.0
  V  V13  1  0.77  0.83  0.5  1.0
  Ni  Ni14  1  0.0  0.0  0.0  1.0
  Ni  Ni15  1  0.15  0.77  0.21  1.0
  Ni  Ni16  1  0.2  0.89  0.25  1.0
  Ni  Ni17  1  0.21  0.34  0.39  1.0
  Ni  Ni18  1  0.26  0.46  0.42  1.0
  Ni  Ni19  1  0.93  0.43  0.82  1.0
  O  O20  1  0.02  0.46  0.36  1.0
  O  O21  1  0.13  0.35  0.09  1.0
  O  O22  1  0.16  0.33  0.11  1.0
  O  O23  1  0.17  0.32  0.34  1.0
  O  O24  1  0.2  0.93  0.28  1.0
  O  O25  1  0.21  0.3  0.36  1.0
  O  O26  1  0.24  0.91  0.3  1.0
  O  O27  1  0.25  0.9  0.52  1.0
  O  O28  1  0.28  0.88  0.55  1.0
  O  O29  1  0.39  0.77  0.28  1.0
  O  O30  1  0.45  0.0  0.33  1.0
  O  O31  1  0.47  0.48  0.47  1.0
  O  O32  1  0.54  0.51  0.55  1.0
  O  O33  1  0.55  0.73  0.38  1.0
  O  O34  1  0.59  0.24  0.55  1.0
  O  O35  1  0.82  0.99  0.09  1.0
  O  O36  1  0.86  0.5  0.26  1.0
  O  O37  1  0.87  0.72  0.08  1.0
  O  O38  1  0.94  0.75  0.16  1.0
  O  O39  1  0.96  0.23  0.3  1.0

Li Li Li Li Li Li Li Li Li Li V V V V Ni Ni Ni Ni Ni Ni O O O O O O O O O O O O O O O O O O O O
Li Li Li Li Li Li Li Li Li Li V V V V Ni Ni Ni Ni Ni Ni O O O O O O O O O O O O O O O O O O O O 0 15 o o o 0 19 o o o 0 28 o o o 1 18 o o o 1 16 o o o 1 31 o o o 2 7 o o o 2 14 o o o 3 10 o o o 4 13 o o o 5 8 o o o 6 17 o + o 6 22 - o o 9 21 o o o 9 30 o o o 9 26 o o o 10 12 o o o 11 13 o o o 11 24 o o o 12 27 o + o 15 33 o o o 15 28 o o o 16 34 o o o 16 31 o o o 17 22 - - o 20 31 o o o 23 28 + o o 24 37 + o o 25 29 o o o 26 30 o o o 27 38 o - o 28 37 o o o 28 33 o o o 31 38 o o o 31 34 o o o 32 36 o o o 33 37 o o o 34 38 o o o 35 39 o o o 
(Li)2Li2NiLi3V2(NiO4)2Li3V2Ni3O8(O2)2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one lithium molecule, two water dimer molecules, one Li2Ni cluster, one Li3V2(NiO4)2 cluster, and one Li3V2Ni3O8 cluster. In the Li2Ni cluster, there are two inequivalent Li sites. In the first Li site, Li(3) is bonded in a distorted bent 120 degrees geometry to one Li(8) and one Ni(1) atom. The Li(3)-Li(8) bond length is 0.17 Å. The Li(3)-Ni(1) bond length is 0.39 Å. In the second Li site, Li(8) is bonded in a distorted single-bond geometry to one Li(3) atom. Ni(1) is bonded in a single-bond geometry to one Li(3) atom. In the Li3V2(NiO4)2 cluster, there are three inequivalent Li sites. In the first Li site, Li(1,2) is bonded in a 3-coordinate geometry to one Ni(2,3); one Ni(6); and one O(9,12) atom. The Li(1,2)-Ni(2,3) bond length is 0.61 Å. The Li(1,2)-Ni(6) bond length is 0.67 Å. The Li(1,2)-O(9,12) bond length is 1.18 Å. In the second Li site, Li(4,5) is bonded in a distorted single-bond geometry to one V(1,4) atom. The Li(4,5)-V(1,4) bond length is 1.43 Å. In the third Li site, Li(10) is bonded in a 2-coordinate geometry to one O(11), one O(2), and one O(7) atom. The Li(10)-O(11) bond length is 1.35 Å. The Li(10)-O(2) bond length is 1.33 Å. The Li(10)-O(7) bond length is 1.54 Å. There are two inequivalent V sites. In the first V site, V(1,4) is bonded in a distorted single-bond geometry to one Li(4,5) and one O(1,4) atom. The V(1,4)-O(1,4) bond length is 2.26 Å. In the second V site, V(2,3) is bonded in a distorted single-bond geometry to one O(1,4) and one O(5,8) atom. The V(2,3)-O(1,4) bond length is 1.89 Å. The V(2,3)-O(5,8) bond length is 1.33 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(2,3) is bonded in a distorted bent 150 degrees geometry to one Li(1,2); one O(14,15); and one O(18,19) atom. The Ni(2,3)-O(14,15) bond length is 0.53 Å. The Ni(2,3)-O(18,19) bond length is 0.69 Å. In the second Ni site, Ni(6) is bonded in a 2-coordinate geometry to one Li(1,2) and one O(11) atom. The Ni(6)-O(11) bond length is 1.32 Å. There are eight inequivalent O sites. In the first O site, O(14,15) is bonded in a distorted water-like geometry to one Ni(2,3) and one O(18,19) atom. The O(14,15)-O(18,19) bond length is 0.28 Å. In the second O site, O(18,19) is bonded in a 2-coordinate geometry to one Ni(2,3) and one O(14,15) atom. In the third O site, O(1,4) is bonded in a 3-coordinate geometry to one V(1,4); one V(2,3); and one O(9,12) atom. The O(1,4)-O(9,12) bond length is 1.28 Å. In the fourth O site, O(2) is bonded in a single-bond geometry to one Li(10) atom. In the fifth O site, O(5,8) is bonded in a single-bond geometry to one V(2,3) atom. In the sixth O site, O(7) is bonded in a 2-coordinate geometry to one Li(10) and one O(11) atom. The O(7)-O(11) bond length is 1.06 Å. In the seventh O site, O(9,12) is bonded in a 1-coordinate geometry to one Li(1,2) and one O(1,4) atom. In the eighth O site, O(11) is bonded in a 2-coordinate geometry to one Li(10), one Ni(6), and one O(7) atom. In the Li3V2Ni3O8 cluster, there are three inequivalent Li sites. In the first Li site, Li(1,2) is bonded in a 3-coordinate geometry to one Ni(2,3); one Ni(6); and one O(9,12) atom. In the second Li site, Li(4,5) is bonded in a distorted single-bond geometry to one V(1,4) atom. In the third Li site, Li(7) is bonded in a 3-coordinate geometry to one Ni(4), one O(10), one O(3), and one O(6) atom. The Li(7)-Ni(4) bond length is 0.97 Å. The Li(7)-O(10) bond length is 1.35 Å. The Li(7)-O(3) bond length is 1.33 Å. The Li(7)-O(6) bond length is 1.54 Å. There are two inequivalent V sites. In the first V site, V(1,4) is bonded in a distorted single-bond geometry to one Li(4,5) and one O(1,4) atom. In the second V site, V(2,3) is bonded in a distorted single-bond geometry to one O(1,4) and one O(5,8) atom. There are three inequivalent Ni sites. In the first Ni site, Ni(2,3) is bonded in a distorted bent 150 degrees geometry to one Li(1,2); one O(14,15); and one O(18,19) atom. In the second Ni site, Ni(4) is bonded in a 2-coordinate geometry to one Li(7) and one O(3) atom. The Ni(4)-O(3) bond length is 1.18 Å. In the third Ni site, Ni(5) is bonded in a 2-coordinate geometry to one Li(1,2) and one O(10) atom. The Ni(5)-Li(1,2) bond length is 0.67 Å. The Ni(5)-O(10) bond length is 1.32 Å. There are eight inequivalent O sites. In the first O site, O(14,15) is bonded in a distorted water-like geometry to one Ni(2,3) and one O(18,19) atom. In the second O site, O(18,19) is bonded in a 2-coordinate geometry to one Ni(2,3) and one O(14,15) atom. In the third O site, O(1,4) is bonded in a 3-coordinate geometry to one V(1,4); one V(2,3); and one O(9,12) atom. In the fourth O site, O(3) is bonded in a 2-coordinate geometry to one Li(7) and one Ni(4) atom. In the fifth O site, O(5,8) is bonded in a single-bond geometry to one V(2,3) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Li(7) and one O(10) atom. The O(6)-O(10) bond length is 1.06 Å. In the seventh O site, O(9,12) is bonded in a 1-coordinate geometry to one Li(1,2) and one O(1,4) atom. In the eighth O site, O(10) is bonded in a 2-coordinate geometry to one Li(7), one Ni(5), and one O(6) atom.