data_Li9Mn7O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07
_cell_length_b   6.07
_cell_length_c   10.56
_cell_angle_alpha   110.79
_cell_angle_beta   110.79
_cell_angle_gamma   56.54
_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  0.99  0.0  0.35  1.0
  Li  Li1  1  0.85  0.0  0.34  1.0
  Li  Li2  1  0.26  0.53  0.41  1.0
  Li  Li3  1  0.17  0.53  0.25  1.0
  Li  Li4  1  0.26  0.47  0.41  1.0
  Li  Li5  1  0.17  0.47  0.25  1.0
  Li  Li6  1  0.58  0.0  0.32  1.0
  Li  Li7  1  0.44  0.0  0.31  1.0
  Li  Li8  1  0.0  0.0  0.0  1.0
  Mn  Mn9  1  0.67  0.56  0.0  1.0
  Mn  Mn10  1  0.34  0.0  0.0  1.0
  Mn  Mn11  1  0.54  0.56  0.83  1.0
  Mn  Mn12  1  0.21  0.0  0.83  1.0
  Mn  Mn13  1  0.87  0.0  0.83  1.0
  Mn  Mn14  1  0.67  0.44  0.0  1.0
  Mn  Mn15  1  0.54  0.44  0.83  1.0
  O  O16  1  0.74  0.0  0.1  1.0
  O  O17  1  0.55  0.0  0.0  1.0
  O  O18  1  0.32  0.63  1.0  1.0
  O  O19  1  0.9  0.56  0.96  1.0
  O  O20  1  0.32  0.37  1.0  1.0
  O  O21  1  0.9  0.44  0.96  1.0
  O  O22  1  0.34  0.0  0.14  1.0
  O  O23  1  0.22  0.0  0.99  1.0
  O  O24  1  0.21  0.0  0.68  1.0
  O  O25  1  0.09  0.0  0.52  1.0
  O  O26  1  0.53  0.56  0.7  1.0
  O  O27  1  0.11  0.63  0.67  1.0
  O  O28  1  0.53  0.44  0.7  1.0
  O  O29  1  0.11  0.37  0.67  1.0
  O  O30  1  0.88  0.0  0.66  1.0
  O  O31  1  0.69  0.0  0.56  1.0

data_Li9Mn7O16
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.75
_cell_length_b   6.07
_cell_length_c   10.14
_cell_angle_alpha   76.78
_cell_angle_beta   73.54
_cell_angle_gamma   61.73
_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  0.0  0.13  0.31  1.0
  Li  Li2  1  0.0  0.26  0.32  1.0
  Li  Li3  1  0.0  0.51  0.34  1.0
  Li  Li4  1  0.0  0.64  0.35  1.0
  Li  Li5  1  0.47  0.38  0.41  1.0
  Li  Li6  1  0.47  0.44  0.25  1.0
  Li  Li7  1  0.53  0.32  0.41  1.0
  Li  Li8  1  0.53  0.39  0.25  1.0
  Mn  Mn9  1  0.0  0.04  0.83  1.0
  Mn  Mn10  1  0.0  0.34  0.0  1.0
  Mn  Mn11  1  0.0  0.38  0.83  1.0
  Mn  Mn12  1  0.44  0.23  0.0  1.0
  Mn  Mn13  1  0.44  0.28  0.83  1.0
  Mn  Mn14  1  0.56  0.11  0.0  1.0
  Mn  Mn15  1  0.56  0.15  0.83  1.0
  O  O16  1  0.0  0.13  0.56  1.0
  O  O17  1  0.0  0.2  0.14  1.0
  O  O18  1  0.0  0.21  0.66  1.0
  O  O19  1  0.0  0.23  0.99  1.0
  O  O20  1  0.0  0.54  0.68  1.0
  O  O21  1  0.0  0.55  0.0  1.0
  O  O22  1  0.0  0.57  0.52  1.0
  O  O23  1  0.0  0.64  0.1  1.0
  O  O24  1  0.37  0.07  0.67  1.0
  O  O25  1  0.37  0.95  1.0  1.0
  O  O26  1  0.44  0.39  0.7  1.0
  O  O27  1  0.44  0.5  0.96  1.0
  O  O28  1  0.56  0.26  0.7  1.0
  O  O29  1  0.56  0.38  0.96  1.0
  O  O30  1  0.63  0.7  1.0  1.0
  O  O31  1  0.63  0.81  0.67  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
Li9Mn7O16 crystallizes in the triclinic P1 space group. There are nine inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted L-shaped geometry to one Li(2) and one O(10) atom. The Li(1)-Li(2) bond length is 0.81 Å. The Li(1)-O(10) bond length is 1.70 Å. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(7), one O(1), and one O(10) atom. The Li(2)-Li(7) bond length is 1.61 Å. The Li(2)-O(1) bond length is 2.41 Å. The Li(2)-O(10) bond length is 1.92 Å. In the third Li site, Li(3) is bonded in a 2-coordinate geometry to one Li(5) and one O(10) atom. The Li(3)-Li(5) bond length is 0.33 Å. The Li(3)-O(10) bond length is 2.41 Å. In the fourth Li site, Li(4) is bonded in a single-bond geometry to one Li(6) atom. The Li(4)-Li(6) bond length is 0.33 Å. In the fifth Li site, Li(5) is bonded in a single-bond geometry to one Li(3) atom. In the sixth Li site, Li(6) is bonded in a 2-coordinate geometry to one Li(4) and one O(7) atom. The Li(6)-O(7) bond length is 2.41 Å. In the seventh Li site, Li(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(8), one O(16), and one O(7) atom. The Li(7)-Li(8) bond length is 0.81 Å. The Li(7)-O(16) bond length is 2.41 Å. The Li(7)-O(7) bond length is 1.92 Å. In the eighth Li site, Li(8) is bonded in a distorted L-shaped geometry to one Li(7), one O(16), and one O(7) atom. The Li(8)-O(16) bond length is 2.53 Å. The Li(8)-O(7) bond length is 1.70 Å. In the ninth Li site, Li(9) is bonded in a distorted single-bond geometry to one Mn(5), one Mn(6), one O(1), one O(3), and one O(8) atom. The Li(9)-Mn(5) bond length is 1.67 Å. The Li(9)-Mn(6) bond length is 2.27 Å. The Li(9)-O(1) bond length is 2.20 Å. The Li(9)-O(3) bond length is 2.01 Å. The Li(9)-O(8) bond length is 1.37 Å. There are seven inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 1-coordinate geometry to one Mn(6), one O(3), and one O(6) atom. The Mn(1)-Mn(6) bond length is 0.77 Å. The Mn(1)-O(3) bond length is 1.93 Å. The Mn(1)-O(6) bond length is 1.32 Å. In the second Mn site, Mn(2) is bonded in a 1-coordinate geometry to one O(2), one O(5), one O(7), and one O(8) atom. The Mn(2)-O(2) bond length is 1.28 Å. The Mn(2)-O(5) bond length is 2.20 Å. The Mn(2)-O(7) bond length is 1.50 Å. The Mn(2)-O(8) bond length is 0.73 Å. In the third Mn site, Mn(3) is bonded in a 3-coordinate geometry to one Mn(7), one O(11), and one O(13) atom. The Mn(3)-Mn(7) bond length is 0.77 Å. The Mn(3)-O(11) bond length is 1.33 Å. The Mn(3)-O(13) bond length is 1.31 Å. In the fourth Mn site, Mn(4) is bonded in a distorted linear geometry to one O(5), one O(8), and one O(9) atom. The Mn(4)-O(5) bond length is 2.56 Å. The Mn(4)-O(8) bond length is 1.64 Å. The Mn(4)-O(9) bond length is 1.64 Å. In the fifth Mn site, Mn(5) is bonded in a distorted bent 150 degrees geometry to one Li(9), one O(12), and one O(15) atom. The Mn(5)-O(12) bond length is 2.37 Å. The Mn(5)-O(15) bond length is 1.81 Å. In the sixth Mn site, Mn(6) is bonded in a 6-coordinate geometry to one Li(9), one Mn(1), one Mn(7), one O(3), one O(5), and one O(6) atom. The Mn(6)-Mn(7) bond length is 1.67 Å. The Mn(6)-O(3) bond length is 1.77 Å. The Mn(6)-O(5) bond length is 2.35 Å. The Mn(6)-O(6) bond length is 1.61 Å. In the seventh Mn site, Mn(7) is bonded in a 2-coordinate geometry to one Mn(3), one Mn(6), one O(13), one O(14), and one O(3) atom. The Mn(7)-O(13) bond length is 1.34 Å. The Mn(7)-O(14) bond length is 2.74 Å. The Mn(7)-O(3) bond length is 2.17 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Li(9), and one O(2) atom. The O(1)-O(2) bond length is 1.22 Å. In the second O site, O(2) is bonded in a single-bond geometry to one Mn(2), one O(1), and one O(5) atom. The O(2)-O(5) bond length is 1.90 Å. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(9), one Mn(1), one Mn(6), one Mn(7), and one O(5) atom. The O(3)-O(5) bond length is 1.55 Å. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one O(6) atom. The O(4)-O(6) bond length is 0.74 Å. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Mn(2), one Mn(4), one Mn(6), one O(2), and one O(3) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Mn(1), one Mn(6), and one O(4) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Li(6), one Li(7), one Li(8), and one Mn(2) atom. In the eighth O site, O(8) is bonded in a 1-coordinate geometry to one Li(9), one Mn(2), and one Mn(4) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Mn(4), one O(10), and one O(14) atom. The O(9)-O(10) bond length is 1.53 Å. The O(9)-O(14) bond length is 2.01 Å. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one O(9) atom. In the eleventh O site, O(11) is bonded in a 2-coordinate geometry to one Mn(3) and one O(13) atom. The O(11)-O(13) bond length is 0.74 Å. In the twelfth O site, O(12) is bonded in a 2-coordinate geometry to one Mn(5) and one O(14) atom. The O(12)-O(14) bond length is 1.55 Å. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Mn(3), one Mn(7), and one O(11) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Mn(7), one O(12), and one O(9) atom. In the fifteenth O site, O(15) is bonded in a 1-coordinate geometry to one Mn(5) and one O(16) atom. The O(15)-O(16) bond length is 1.22 Å. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Li(7), one Li(8), and one O(15) atom.