data_Li2MnV5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.9
_cell_length_b   6.9
_cell_length_c   5.81
_cell_angle_alpha   104.9
_cell_angle_beta   104.9
_cell_angle_gamma   83.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2MnV5O12
_chemical_formula_sum   'Li2 Mn1 V5 O12'
_cell_volume   258.31
_cell_formula_units_Z   1
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  0.14  0.34  0.73  1.0
  Li  Li1  1  0.15  0.67  0.0  1.0
  Mn  Mn2  1  0.14  0.18  0.73  1.0
  V  V3  1  0.15  0.8  0.0  1.0
  V  V4  1  0.0  0.92  0.1  1.0
  V  V5  1  0.04  0.13  0.81  1.0
  V  V6  1  0.28  0.92  0.36  1.0
  V  V7  1  0.25  0.13  0.65  1.0
  O  O8  1  0.28  0.78  0.96  1.0
  O  O9  1  0.7  0.51  0.41  1.0
  O  O10  1  0.37  0.15  0.11  1.0
  O  O11  1  0.04  0.94  0.41  1.0
  O  O12  1  0.59  0.51  0.05  1.0
  O  O13  1  0.13  0.04  0.72  1.0
  O  O14  1  0.25  0.94  0.05  1.0
  O  O15  1  0.57  0.53  0.15  1.0
  O  O16  1  0.16  0.04  0.73  1.0
  O  O17  1  0.0  0.78  0.5  1.0
  O  O18  1  0.72  0.53  0.31  1.0
  O  O19  1  0.92  0.15  0.35  1.0

data_Li2MnV5O12
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.81
_cell_length_b   6.9
_cell_length_c   6.9
_cell_angle_alpha   83.57
_cell_angle_beta   75.1
_cell_angle_gamma   75.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2MnV5O12
_chemical_formula_sum   'Li2 Mn1 V5 O12'
_cell_volume   258.31
_cell_formula_units_Z   1
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  0.0  0.85  0.33  1.0
  Li  Li1  1  0.73  0.86  0.66  1.0
  Mn  Mn2  1  0.73  0.86  0.82  1.0
  V  V3  1  0.0  0.85  0.2  1.0
  V  V4  1  0.1  1.0  0.08  1.0
  V  V5  1  0.36  0.72  0.08  1.0
  V  V6  1  0.65  0.75  0.87  1.0
  V  V7  1  0.81  0.96  0.87  1.0
  O  O8  1  0.05  0.41  0.49  1.0
  O  O9  1  0.05  0.75  0.06  1.0
  O  O10  1  0.11  0.63  0.85  1.0
  O  O11  1  0.15  0.43  0.47  1.0
  O  O12  1  0.31  0.28  0.47  1.0
  O  O13  1  0.35  0.08  0.85  1.0
  O  O14  1  0.41  0.96  0.06  1.0
  O  O15  1  0.41  0.3  0.49  1.0
  O  O16  1  0.5  1.0  0.22  1.0
  O  O17  1  0.72  0.87  0.96  1.0
  O  O18  1  0.73  0.84  0.96  1.0
  O  O19  1  0.96  0.72  0.22  1.0

Li Li Mn V V V V V O O O O O O O O O O O O
Li Li Mn V V V V V O O O O O O O O O O O O 0 2 o o o 1 3 o o o 2 13 o o o 2 5 o o o 2 7 o o o 2 16 o o o 3 8 o o - 3 4 o o o 3 6 o o o 3 14 o o o 4 6 o o o 4 11 o o o 4 19 - + o 5 16 o o o 5 13 o o o 6 14 o o o 6 7 o + o 6 11 o o o 8 14 o o + 9 18 o o o 10 14 o - o 11 17 o o o 11 19 - + o 11 16 o + o 11 13 o + o 12 15 o o o 13 16 o o o 
Li2V5MnO8(O2)2 is Indium-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one hydroxyperoxide molecule and one Li2V5MnO8 cluster. In the Li2V5MnO8 cluster, there are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a single-bond geometry to one Mn(1) atom. The Li(1)-Mn(1) bond length is 1.08 Å. In the second Li site, Li(2) is bonded in a distorted single-bond geometry to one V(1) atom. The Li(2)-V(1) bond length is 0.89 Å. There are five inequivalent V sites. In the first V site, V(1) is bonded in a 3-coordinate geometry to one Li(2), one V(2), one O(1), and one O(7) atom. The V(1)-V(2) bond length is 1.34 Å. The V(1)-O(1) bond length is 1.03 Å. The V(1)-O(7) bond length is 1.17 Å. In the second V site, V(2) is bonded in a 4-coordinate geometry to one V(1), one O(12), one O(4), and one O(7) atom. The V(2)-O(12) bond length is 1.98 Å. The V(2)-O(4) bond length is 1.73 Å. The V(2)-O(7) bond length is 1.81 Å. In the third V site, V(3) is bonded in a distorted single-bond geometry to one Mn(1), one O(3), and one O(6) atom. The V(3)-Mn(1) bond length is 1.10 Å. The V(3)-O(3) bond length is 2.50 Å. The V(3)-O(6) bond length is 0.97 Å. In the fourth V site, V(4) is bonded in a water-like geometry to one O(3), one O(4), and one O(7) atom. The V(4)-O(3) bond length is 2.58 Å. The V(4)-O(4) bond length is 1.77 Å. The V(4)-O(7) bond length is 1.79 Å. In the fifth V site, V(5) is bonded in a 2-coordinate geometry to one Mn(1), one O(3), and one O(9) atom. The V(5)-Mn(1) bond length is 0.96 Å. The V(5)-O(3) bond length is 2.58 Å. The V(5)-O(9) bond length is 1.19 Å. Mn(1) is bonded in a 5-coordinate geometry to one Li(1), one V(3), one V(5), one O(3), one O(6), and one O(9) atom. The Mn(1)-O(3) bond length is 2.42 Å. The Mn(1)-O(6) bond length is 0.97 Å. The Mn(1)-O(9) bond length is 0.96 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one V(1) atom. In the second O site, O(3) is bonded in a 5-coordinate geometry to one V(3), one V(4), one V(5), one Mn(1), and one O(7) atom. The O(3)-O(7) bond length is 1.65 Å. In the third O site, O(4) is bonded in a 2-coordinate geometry to one V(2), one V(4), and one O(10) atom. The O(4)-O(10) bond length is 1.41 Å. In the fourth O site, O(6) is bonded in a 3-coordinate geometry to one V(3), one Mn(1), and one O(9) atom. The O(6)-O(9) bond length is 0.19 Å. In the fifth O site, O(7) is bonded in a distorted single-bond geometry to one V(1), one V(2), one V(4), and one O(3) atom. In the sixth O site, O(9) is bonded in a 3-coordinate geometry to one V(5), one Mn(1), and one O(6) atom. In the seventh O site, O(10) is bonded in a 1-coordinate geometry to one O(4) atom. In the eighth O site, O(12) is bonded in a 1-coordinate geometry to one V(2) atom.