data_Li9Mn7O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.15
_cell_length_b   10.15
_cell_length_c   5.34
_cell_angle_alpha   96.3
_cell_angle_beta   96.3
_cell_angle_gamma   32.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li9Mn7O16
_chemical_formula_sum   'Li9 Mn7 O16'
_cell_volume   296.59
_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  0.02  0.54  0.33  1.0
  Li  Li1  1  0.85  0.46  0.97  1.0
  Li  Li2  1  0.02  0.46  0.33  1.0
  Li  Li3  1  0.87  0.0  0.99  1.0
  Li  Li4  1  0.2  0.0  0.36  1.0
  Li  Li5  1  0.67  0.0  0.95  1.0
  Li  Li6  1  0.85  0.54  0.97  1.0
  Li  Li7  1  1.0  0.0  0.31  1.0
  Li  Li8  1  0.0  0.0  0.0  1.0
  Mn  Mn9  1  0.74  0.0  0.0  1.0
  Mn  Mn10  1  0.43  0.44  0.65  1.0
  Mn  Mn11  1  0.31  0.0  0.65  1.0
  Mn  Mn12  1  0.56  0.0  0.65  1.0
  Mn  Mn13  1  0.87  0.44  0.0  1.0
  Mn  Mn14  1  0.87  0.56  0.0  1.0
  Mn  Mn15  1  0.43  0.56  0.65  1.0
  O  O16  1  0.23  0.62  0.45  1.0
  O  O17  1  0.76  0.43  0.1  1.0
  O  O18  1  0.23  0.38  0.45  1.0
  O  O19  1  0.88  0.0  0.11  1.0
  O  O20  1  0.48  0.0  0.77  1.0
  O  O21  1  0.64  0.0  0.07  1.0
  O  O22  1  0.76  0.57  0.1  1.0
  O  O23  1  0.24  0.0  0.77  1.0
  O  O24  1  0.1  0.57  0.21  1.0
  O  O25  1  0.64  0.38  0.86  1.0
  O  O26  1  0.1  0.43  0.21  1.0
  O  O27  1  0.63  0.0  0.53  1.0
  O  O28  1  0.23  0.0  0.24  1.0
  O  O29  1  0.39  0.0  0.54  1.0
  O  O30  1  0.64  0.62  0.86  1.0
  O  O31  1  0.99  0.0  0.19  1.0

data_Li9Mn7O16
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.34
_cell_length_b   5.74
_cell_length_c   10.15
_cell_angle_alpha   106.42
_cell_angle_beta   96.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li9Mn7O16
_chemical_formula_sum   'Li9 Mn7 O16'
_cell_volume   296.59
_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  0.0  0.0  1.0
  Li  Li1  1  0.01  0.0  0.13  1.0
  Li  Li2  1  0.03  0.46  0.61  1.0
  Li  Li3  1  0.03  0.54  0.69  1.0
  Li  Li4  1  0.05  0.0  0.33  1.0
  Li  Li5  1  0.64  0.0  0.8  1.0
  Li  Li6  1  0.67  0.46  0.44  1.0
  Li  Li7  1  0.67  0.54  0.52  1.0
  Li  Li8  1  0.69  0.0  0.0  1.0
  Mn  Mn9  1  0.0  0.0  0.26  1.0
  Mn  Mn10  1  0.0  0.44  0.57  1.0
  Mn  Mn11  1  0.0  0.56  0.69  1.0
  Mn  Mn12  1  0.35  0.0  0.44  1.0
  Mn  Mn13  1  0.35  0.44  0.01  1.0
  Mn  Mn14  1  0.35  0.56  0.12  1.0
  Mn  Mn15  1  0.35  0.0  0.69  1.0
  O  O16  1  0.14  0.38  0.74  1.0
  O  O17  1  0.14  0.62  0.98  1.0
  O  O18  1  0.23  0.0  0.76  1.0
  O  O19  1  0.23  0.0  0.52  1.0
  O  O20  1  0.46  0.0  0.61  1.0
  O  O21  1  0.47  0.0  0.37  1.0
  O  O22  1  0.55  0.38  0.15  1.0
  O  O23  1  0.55  0.62  0.39  1.0
  O  O24  1  0.76  0.0  0.77  1.0
  O  O25  1  0.79  0.43  0.33  1.0
  O  O26  1  0.79  0.57  0.46  1.0
  O  O27  1  0.81  0.0  0.01  1.0
  O  O28  1  0.89  0.0  0.12  1.0
  O  O29  1  0.9  0.43  0.67  1.0
  O  O30  1  0.9  0.57  0.8  1.0
  O  O31  1  0.93  0.0  0.36  1.0

Li Li Li Li Li Li Li Li Li Mn Mn Mn Mn Mn Mn Mn O O O O O O O O O O O O O O O O
Li2O3Li2O2(Li2Mn2O3)2LiMnO(MnO2)2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two lithium hydroxide molecules, two manganese;dihydrate molecules, two Li2Mn2O3 clusters, one Li2O3 cluster, and one LiMnO cluster. In one of the Li2Mn2O3 clusters, there are two inequivalent Li sites. In the first Li site, Li(2) is bonded in a 1-coordinate geometry to one Mn(5), one O(15), and one O(7) atom. The Li(2)-Mn(5) bond length is 0.22 Å. The Li(2)-O(15) bond length is 1.29 Å. The Li(2)-O(7) bond length is 0.87 Å. In the second Li site, Li(7) is bonded in a distorted water-like geometry to one Mn(6) and one O(7) atom. The Li(7)-Mn(6) bond length is 0.45 Å. The Li(7)-O(7) bond length is 0.99 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(5) is bonded in a distorted single-bond geometry to one Li(2), one O(2), and one O(7) atom. The Mn(5)-O(2) bond length is 1.24 Å. The Mn(5)-O(7) bond length is 0.87 Å. In the second Mn site, Mn(6) is bonded in a distorted single-bond geometry to one Li(7) atom. There are three inequivalent O sites. In the first O site, O(2) is bonded in a single-bond geometry to one Mn(5) atom. In the second O site, O(7) is bonded in a 3-coordinate geometry to one Li(2), one Li(7), and one Mn(5) atom. In the third O site, O(15) is bonded in a distorted single-bond geometry to one Li(2) atom. In one of the Li2Mn2O3 clusters, there are two inequivalent Li sites. In the first Li site, Li(8) is bonded in a single-bond geometry to one O(1) and one O(16) atom. The Li(8)-O(1) bond length is 2.44 Å. The Li(8)-O(16) bond length is 0.65 Å. In the second Li site, Li(9) is bonded in a single-bond geometry to one O(16) atom. The Li(9)-O(16) bond length is 1.05 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(2) is bonded in a 1-coordinate geometry to one O(1) atom. The Mn(2)-O(1) bond length is 1.55 Å. In the second Mn site, Mn(7) is bonded in a 1-coordinate geometry to one O(1) and one O(10) atom. The Mn(7)-O(1) bond length is 1.85 Å. The Mn(7)-O(10) bond length is 1.55 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(8), one Mn(2), and one Mn(7) atom. In the second O site, O(10) is bonded in a 1-coordinate geometry to one Mn(7) atom. In the third O site, O(16) is bonded in a 2-coordinate geometry to one Li(8) and one Li(9) atom. In the Li2O3 cluster, there are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a single-bond geometry to one O(11), one O(3), and one O(9) atom. The Li(1)-O(11) bond length is 0.87 Å. The Li(1)-O(3) bond length is 1.29 Å. The Li(1)-O(9) bond length is 1.35 Å. In the second Li site, Li(3) is bonded in a distorted single-bond geometry to one O(11) atom. The Li(3)-O(11) bond length is 0.99 Å. There are three inequivalent O sites. In the first O site, O(3) is bonded in a distorted single-bond geometry to one Li(1) atom. In the second O site, O(9) is bonded in a single-bond geometry to one Li(1) atom. In the third O site, O(11) is bonded in a distorted single-bond geometry to one Li(1) and one Li(3) atom. In the LiMnO cluster, Li(6) is bonded in a 1-coordinate geometry to one Mn(1) and one O(6) atom. The Li(6)-Mn(1) bond length is 0.76 Å. The Li(6)-O(6) bond length is 0.76 Å. Mn(1) is bonded in a 1-coordinate geometry to one Li(6) atom. O(6) is bonded in a single-bond geometry to one Li(6) atom.