The compound described by Na3Li6Mn5O9 crystallizes in the triclinic P1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form distorted NaO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Mn(1)O4 tetrahedra,  a cornercorner with one Mn(2)O4 tetrahedra,  a cornercorner with one Mn(3)O4 tetrahedra,  a cornercorner with one Mn(4)O4 tetrahedra,  a cornercorner with one Mn(5)O4 tetrahedra, edges with three equivalent Na(2)O6 octahedra, edges with three equivalent Na(3)O6 octahedra,  an edgeedge with one Li(3)O4 tetrahedra,  an edgeedge with one Mn(1)O4 tetrahedra,  an edgeedge with one Mn(2)O4 tetrahedra,  an edgeedge with one Mn(3)O4 tetrahedra,  an edgeedge with one Mn(4)O4 tetrahedra, and  an edgeedge with one Mn(5)O4 tetrahedra. In the second Na site, Na(2) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form distorted NaO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Mn(1)O4 tetrahedra,  a cornercorner with one Mn(2)O4 tetrahedra,  a cornercorner with one Mn(3)O4 tetrahedra,  a cornercorner with one Mn(4)O4 tetrahedra,  a cornercorner with one Mn(5)O4 tetrahedra, edges with three equivalent Na(1)O6 octahedra, edges with three equivalent Na(3)O6 octahedra,  an edgeedge with one Li(3)O4 tetrahedra,  an edgeedge with one Mn(1)O4 tetrahedra,  an edgeedge with one Mn(2)O4 tetrahedra,  an edgeedge with one Mn(3)O4 tetrahedra,  an edgeedge with one Mn(4)O4 tetrahedra, and  an edgeedge with one Mn(5)O4 tetrahedra. In the third Na site, Na(3) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form NaO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Mn(1)O4 tetrahedra,  a cornercorner with one Mn(2)O4 tetrahedra,  a cornercorner with one Mn(3)O4 tetrahedra,  a cornercorner with one Mn(4)O4 tetrahedra,  a cornercorner with one Mn(5)O4 tetrahedra, edges with three equivalent Na(1)O6 octahedra, edges with three equivalent Na(2)O6 octahedra,  an edgeedge with one Li(3)O4 tetrahedra,  an edgeedge with one Mn(1)O4 tetrahedra,  an edgeedge with one Mn(2)O4 tetrahedra,  an edgeedge with one Mn(3)O4 tetrahedra,  an edgeedge with one Mn(4)O4 tetrahedra, and  an edgeedge with one Mn(5)O4 tetrahedra. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Na(1)O6 octahedra,  a cornercorner with one Na(2)O6 octahedra,  a cornercorner with one Na(3)O6 octahedra,  a cornercorner with one Mn(1)O4 tetrahedra,  a cornercorner with one Mn(2)O4 tetrahedra,  a cornercorner with one Mn(5)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(3)O4 tetrahedra,  an edgeedge with one Mn(3)O4 tetrahedra, and  an edgeedge with one Mn(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-48°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(5), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Na(1)O6 octahedra,  a cornercorner with one Na(2)O6 octahedra,  a cornercorner with one Na(3)O6 octahedra,  a cornercorner with one Mn(1)O4 tetrahedra,  a cornercorner with one Mn(2)O4 tetrahedra,  a cornercorner with one Mn(5)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Li(3)O4 tetrahedra,  an edgeedge with one Mn(3)O4 tetrahedra, and  an edgeedge with one Mn(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-48°. In the third Li site, Li(3) is bonded to one O(3), one O(4), one O(5), and one O(9) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Na(1)O6 octahedra,  a cornercorner with one Na(2)O6 octahedra,  a cornercorner with one Na(3)O6 octahedra,  a cornercorner with one Mn(5)O4 tetrahedra, corners with three equivalent Mn(3)O4 tetrahedra, corners with three equivalent Mn(4)O4 tetrahedra,  an edgeedge with one Na(1)O6 octahedra,  an edgeedge with one Na(2)O6 octahedra,  an edgeedge with one Na(3)O6 octahedra,  an edgeedge with one Li(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 15-29°. In the fourth Li site, Li(4) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(9) atom. In the fifth Li site, Li(5) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(2), and one O(9) atom. In the sixth Li site, Li(6) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(9) atom. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(6), one O(7), and one O(8) atom to form distorted MnO4 tetrahedra that share  a cornercorner with one Na(1)O6 octahedra,  a cornercorner with one Na(2)O6 octahedra,  a cornercorner with one Na(3)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Mn(3)O4 tetrahedra, corners with three equivalent Mn(2)O4 tetrahedra, corners with three equivalent Mn(5)O4 tetrahedra,  an edgeedge with one Na(1)O6 octahedra,  an edgeedge with one Na(2)O6 octahedra, and  an edgeedge with one Na(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-22°. In the second Mn site, Mn(2) is bonded to one O(2), one O(6), one O(7), and one O(8) atom to form distorted MnO4 tetrahedra that share  a cornercorner with one Na(1)O6 octahedra,  a cornercorner with one Na(2)O6 octahedra,  a cornercorner with one Na(3)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Mn(4)O4 tetrahedra, corners with three equivalent Mn(1)O4 tetrahedra, corners with three equivalent Mn(5)O4 tetrahedra,  an edgeedge with one Na(1)O6 octahedra,  an edgeedge with one Na(2)O6 octahedra, and  an edgeedge with one Na(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-22°. In the third Mn site, Mn(3) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form distorted MnO4 tetrahedra that share  a cornercorner with one Na(1)O6 octahedra,  a cornercorner with one Na(2)O6 octahedra,  a cornercorner with one Na(3)O6 octahedra,  a cornercorner with one Mn(1)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Mn(4)O4 tetrahedra,  an edgeedge with one Na(1)O6 octahedra,  an edgeedge with one Na(2)O6 octahedra,  an edgeedge with one Na(3)O6 octahedra,  an edgeedge with one Li(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 17-30°. In the fourth Mn site, Mn(4) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form distorted MnO4 tetrahedra that share  a cornercorner with one Na(1)O6 octahedra,  a cornercorner with one Na(2)O6 octahedra,  a cornercorner with one Na(3)O6 octahedra,  a cornercorner with one Mn(2)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Mn(3)O4 tetrahedra,  an edgeedge with one Na(1)O6 octahedra,  an edgeedge with one Na(2)O6 octahedra,  an edgeedge with one Na(3)O6 octahedra,  an edgeedge with one Li(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 18-30°. In the fifth Mn site, Mn(5) is bonded to one O(6), one O(7), one O(8), and one O(9) atom to form distorted MnO4 tetrahedra that share  a cornercorner with one Na(1)O6 octahedra,  a cornercorner with one Na(2)O6 octahedra,  a cornercorner with one Na(3)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with three equivalent Mn(1)O4 tetrahedra, corners with three equivalent Mn(2)O4 tetrahedra,  an edgeedge with one Na(1)O6 octahedra,  an edgeedge with one Na(2)O6 octahedra, and  an edgeedge with one Na(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-20°. There are nine inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(4), one Li(5), one Li(6), one Mn(1), and one Mn(3) atom to form distorted OLi5Mn2 pentagonal bipyramids that share  a cornercorner with one O(4)Na3LiMn2 octahedra,  a cornercorner with one O(7)Na3Mn3 octahedra,  a cornercorner with one O(2)Li5Mn2 pentagonal bipyramid,  a cornercorner with one O(9)Li6Mn pentagonal bipyramid, edges with two equivalent O(2)Li5Mn2 pentagonal bipyramids, and edges with two equivalent O(9)Li6Mn pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 60-76°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(4), one Li(5), one Li(6), one Mn(2), and one Mn(4) atom to form distorted OLi5Mn2 pentagonal bipyramids that share  a cornercorner with one O(4)Na3LiMn2 octahedra,  a cornercorner with one O(7)Na3Mn3 octahedra,  a cornercorner with one O(1)Li5Mn2 pentagonal bipyramid,  a cornercorner with one O(9)Li6Mn pentagonal bipyramid, edges with two equivalent O(1)Li5Mn2 pentagonal bipyramids, and edges with two equivalent O(9)Li6Mn pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 61-62°. In the third O site, O(3) is bonded in a 7-coordinate geometry to one Na(1), one Na(2), one Na(3), one Li(1), one Li(3), one Mn(3), and one Mn(4) atom. In the fourth O site, O(4) is bonded to one Na(1), one Na(2), one Na(3), one Li(3), one Mn(3), and one Mn(4) atom to form distorted ONa3LiMn2 octahedra that share  a cornercorner with one O(7)Na3Mn3 octahedra,  a cornercorner with one O(1)Li5Mn2 pentagonal bipyramid,  a cornercorner with one O(2)Li5Mn2 pentagonal bipyramid,  a cornercorner with one O(9)Li6Mn pentagonal bipyramid, and  an edgeedge with one O(7)Na3Mn3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fifth O site, O(5) is bonded in a 7-coordinate geometry to one Na(1), one Na(2), one Na(3), one Li(2), one Li(3), one Mn(3), and one Mn(4) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Na(1), one Na(2), one Na(3), one Mn(1), one Mn(2), and one Mn(5) atom. In the seventh O site, O(7) is bonded to one Na(1), one Na(2), one Na(3), one Mn(1), one Mn(2), and one Mn(5) atom to form distorted ONa3Mn3 octahedra that share  a cornercorner with one O(4)Na3LiMn2 octahedra,  a cornercorner with one O(1)Li5Mn2 pentagonal bipyramid,  a cornercorner with one O(2)Li5Mn2 pentagonal bipyramid,  a cornercorner with one O(9)Li6Mn pentagonal bipyramid, and  an edgeedge with one O(4)Na3LiMn2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Na(1), one Na(2), one Na(3), one Mn(1), one Mn(2), and one Mn(5) atom. In the ninth O site, O(9) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), one Li(6), and one Mn(5) atom to form distorted OLi6Mn pentagonal bipyramids that share  a cornercorner with one O(4)Na3LiMn2 octahedra,  a cornercorner with one O(7)Na3Mn3 octahedra,  a cornercorner with one O(1)Li5Mn2 pentagonal bipyramid,  a cornercorner with one O(2)Li5Mn2 pentagonal bipyramid, edges with two equivalent O(1)Li5Mn2 pentagonal bipyramids, and edges with two equivalent O(2)Li5Mn2 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 62-63°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3Li6Mn5O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.882
_cell_length_b   5.894
_cell_length_c   9.276
_cell_angle_alpha   96.038
_cell_angle_beta   96.145
_cell_angle_gamma   119.792
_symmetry_Int_Tables_number   1
_cell_volume   272.771
_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
  Na  Na0  1  0.163  0.840  0.495  1.0
  Na  Na1  1  0.837  0.162  0.496  1.0
  Na  Na2  1  0.481  0.484  0.487  1.0
  Li  Li3  1  0.014  0.339  0.065  1.0
  Li  Li4  1  0.335  0.018  0.065  1.0
  Li  Li5  1  0.068  0.071  0.247  1.0
  Li  Li6  1  0.648  0.930  0.974  1.0
  Li  Li7  1  0.361  0.364  0.964  1.0
  Li  Li8  1  0.920  0.655  0.981  1.0
  Mn  Mn9  1  0.264  0.584  0.755  1.0
  Mn  Mn10  1  0.585  0.272  0.756  1.0
  Mn  Mn11  1  0.425  0.747  0.241  1.0
  Mn  Mn12  1  0.745  0.425  0.244  1.0
  Mn  Mn13  1  0.890  0.889  0.758  1.0
  O  O14  1  0.286  0.661  0.003  1.0
  O  O15  1  0.657  0.290  0.004  1.0
  O  O16  1  0.098  0.426  0.295  1.0
  O  O17  1  0.778  0.780  0.324  1.0
  O  O18  1  0.422  0.097  0.295  1.0
  O  O19  1  0.549  0.902  0.671  1.0
  O  O20  1  0.896  0.549  0.663  1.0
  O  O21  1  0.204  0.207  0.674  1.0
  O  O22  1  0.026  0.030  0.996  1.0
[/CIF]
.
The compound described by Na3Li6Mn5O9 crystallizes in the triclinic P1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form distorted NaO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Mn(1)O4 tetrahedra,  a cornercorner with one Mn(2)O4 tetrahedra,  a cornercorner with one Mn(3)O4 tetrahedra,  a cornercorner with one Mn(4)O4 tetrahedra,  a cornercorner with one Mn(5)O4 tetrahedra, edges with three equivalent Na(2)O6 octahedra, edges with three equivalent Na(3)O6 octahedra,  an edgeedge with one Li(3)O4 tetrahedra,  an edgeedge with one Mn(1)O4 tetrahedra,  an edgeedge with one Mn(2)O4 tetrahedra,  an edgeedge with one Mn(3)O4 tetrahedra,  an edgeedge with one Mn(4)O4 tetrahedra, and  an edgeedge with one Mn(5)O4 tetrahedra. In the second Na site, Na(2) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form distorted NaO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Mn(1)O4 tetrahedra,  a cornercorner with one Mn(2)O4 tetrahedra,  a cornercorner with one Mn(3)O4 tetrahedra,  a cornercorner with one Mn(4)O4 tetrahedra,  a cornercorner with one Mn(5)O4 tetrahedra, edges with three equivalent Na(1)O6 octahedra, edges with three equivalent Na(3)O6 octahedra,  an edgeedge with one Li(3)O4 tetrahedra,  an edgeedge with one Mn(1)O4 tetrahedra,  an edgeedge with one Mn(2)O4 tetrahedra,  an edgeedge with one Mn(3)O4 tetrahedra,  an edgeedge with one Mn(4)O4 tetrahedra, and  an edgeedge with one Mn(5)O4 tetrahedra. In the third Na site, Na(3) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form NaO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Mn(1)O4 tetrahedra,  a cornercorner with one Mn(2)O4 tetrahedra,  a cornercorner with one Mn(3)O4 tetrahedra,  a cornercorner with one Mn(4)O4 tetrahedra,  a cornercorner with one Mn(5)O4 tetrahedra, edges with three equivalent Na(1)O6 octahedra, edges with three equivalent Na(2)O6 octahedra,  an edgeedge with one Li(3)O4 tetrahedra,  an edgeedge with one Mn(1)O4 tetrahedra,  an edgeedge with one Mn(2)O4 tetrahedra,  an edgeedge with one Mn(3)O4 tetrahedra,  an edgeedge with one Mn(4)O4 tetrahedra, and  an edgeedge with one Mn(5)O4 tetrahedra. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Na(1)O6 octahedra,  a cornercorner with one Na(2)O6 octahedra,  a cornercorner with one Na(3)O6 octahedra,  a cornercorner with one Mn(1)O4 tetrahedra,  a cornercorner with one Mn(2)O4 tetrahedra,  a cornercorner with one Mn(5)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(3)O4 tetrahedra,  an edgeedge with one Mn(3)O4 tetrahedra, and  an edgeedge with one Mn(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-48°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(5), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Na(1)O6 octahedra,  a cornercorner with one Na(2)O6 octahedra,  a cornercorner with one Na(3)O6 octahedra,  a cornercorner with one Mn(1)O4 tetrahedra,  a cornercorner with one Mn(2)O4 tetrahedra,  a cornercorner with one Mn(5)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Li(3)O4 tetrahedra,  an edgeedge with one Mn(3)O4 tetrahedra, and  an edgeedge with one Mn(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-48°. In the third Li site, Li(3) is bonded to one O(3), one O(4), one O(5), and one O(9) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Na(1)O6 octahedra,  a cornercorner with one Na(2)O6 octahedra,  a cornercorner with one Na(3)O6 octahedra,  a cornercorner with one Mn(5)O4 tetrahedra, corners with three equivalent Mn(3)O4 tetrahedra, corners with three equivalent Mn(4)O4 tetrahedra,  an edgeedge with one Na(1)O6 octahedra,  an edgeedge with one Na(2)O6 octahedra,  an edgeedge with one Na(3)O6 octahedra,  an edgeedge with one Li(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 15-29°. In the fourth Li site, Li(4) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(9) atom. In the fifth Li site, Li(5) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(2), and one O(9) atom. In the sixth Li site, Li(6) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(9) atom. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(6), one O(7), and one O(8) atom to form distorted MnO4 tetrahedra that share  a cornercorner with one Na(1)O6 octahedra,  a cornercorner with one Na(2)O6 octahedra,  a cornercorner with one Na(3)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Mn(3)O4 tetrahedra, corners with three equivalent Mn(2)O4 tetrahedra, corners with three equivalent Mn(5)O4 tetrahedra,  an edgeedge with one Na(1)O6 octahedra,  an edgeedge with one Na(2)O6 octahedra, and  an edgeedge with one Na(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-22°. In the second Mn site, Mn(2) is bonded to one O(2), one O(6), one O(7), and one O(8) atom to form distorted MnO4 tetrahedra that share  a cornercorner with one Na(1)O6 octahedra,  a cornercorner with one Na(2)O6 octahedra,  a cornercorner with one Na(3)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Mn(4)O4 tetrahedra, corners with three equivalent Mn(1)O4 tetrahedra, corners with three equivalent Mn(5)O4 tetrahedra,  an edgeedge with one Na(1)O6 octahedra,  an edgeedge with one Na(2)O6 octahedra, and  an edgeedge with one Na(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-22°. In the third Mn site, Mn(3) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form distorted MnO4 tetrahedra that share  a cornercorner with one Na(1)O6 octahedra,  a cornercorner with one Na(2)O6 octahedra,  a cornercorner with one Na(3)O6 octahedra,  a cornercorner with one Mn(1)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Mn(4)O4 tetrahedra,  an edgeedge with one Na(1)O6 octahedra,  an edgeedge with one Na(2)O6 octahedra,  an edgeedge with one Na(3)O6 octahedra,  an edgeedge with one Li(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 17-30°. In the fourth Mn site, Mn(4) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form distorted MnO4 tetrahedra that share  a cornercorner with one Na(1)O6 octahedra,  a cornercorner with one Na(2)O6 octahedra,  a cornercorner with one Na(3)O6 octahedra,  a cornercorner with one Mn(2)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Mn(3)O4 tetrahedra,  an edgeedge with one Na(1)O6 octahedra,  an edgeedge with one Na(2)O6 octahedra,  an edgeedge with one Na(3)O6 octahedra,  an edgeedge with one Li(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 18-30°. In the fifth Mn site, Mn(5) is bonded to one O(6), one O(7), one O(8), and one O(9) atom to form distorted MnO4 tetrahedra that share  a cornercorner with one Na(1)O6 octahedra,  a cornercorner with one Na(2)O6 octahedra,  a cornercorner with one Na(3)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with three equivalent Mn(1)O4 tetrahedra, corners with three equivalent Mn(2)O4 tetrahedra,  an edgeedge with one Na(1)O6 octahedra,  an edgeedge with one Na(2)O6 octahedra, and  an edgeedge with one Na(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-20°. There are nine inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(4), one Li(5), one Li(6), one Mn(1), and one Mn(3) atom to form distorted OLi5Mn2 pentagonal bipyramids that share  a cornercorner with one O(4)Na3LiMn2 octahedra,  a cornercorner with one O(7)Na3Mn3 octahedra,  a cornercorner with one O(2)Li5Mn2 pentagonal bipyramid,  a cornercorner with one O(9)Li6Mn pentagonal bipyramid, edges with two equivalent O(2)Li5Mn2 pentagonal bipyramids, and edges with two equivalent O(9)Li6Mn pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 60-76°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(4), one Li(5), one Li(6), one Mn(2), and one Mn(4) atom to form distorted OLi5Mn2 pentagonal bipyramids that share  a cornercorner with one O(4)Na3LiMn2 octahedra,  a cornercorner with one O(7)Na3Mn3 octahedra,  a cornercorner with one O(1)Li5Mn2 pentagonal bipyramid,  a cornercorner with one O(9)Li6Mn pentagonal bipyramid, edges with two equivalent O(1)Li5Mn2 pentagonal bipyramids, and edges with two equivalent O(9)Li6Mn pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 61-62°. In the third O site, O(3) is bonded in a 7-coordinate geometry to one Na(1), one Na(2), one Na(3), one Li(1), one Li(3), one Mn(3), and one Mn(4) atom. In the fourth O site, O(4) is bonded to one Na(1), one Na(2), one Na(3), one Li(3), one Mn(3), and one Mn(4) atom to form distorted ONa3LiMn2 octahedra that share  a cornercorner with one O(7)Na3Mn3 octahedra,  a cornercorner with one O(1)Li5Mn2 pentagonal bipyramid,  a cornercorner with one O(2)Li5Mn2 pentagonal bipyramid,  a cornercorner with one O(9)Li6Mn pentagonal bipyramid, and  an edgeedge with one O(7)Na3Mn3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fifth O site, O(5) is bonded in a 7-coordinate geometry to one Na(1), one Na(2), one Na(3), one Li(2), one Li(3), one Mn(3), and one Mn(4) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Na(1), one Na(2), one Na(3), one Mn(1), one Mn(2), and one Mn(5) atom. In the seventh O site, O(7) is bonded to one Na(1), one Na(2), one Na(3), one Mn(1), one Mn(2), and one Mn(5) atom to form distorted ONa3Mn3 octahedra that share  a cornercorner with one O(4)Na3LiMn2 octahedra,  a cornercorner with one O(1)Li5Mn2 pentagonal bipyramid,  a cornercorner with one O(2)Li5Mn2 pentagonal bipyramid,  a cornercorner with one O(9)Li6Mn pentagonal bipyramid, and  an edgeedge with one O(4)Na3LiMn2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Na(1), one Na(2), one Na(3), one Mn(1), one Mn(2), and one Mn(5) atom. In the ninth O site, O(9) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), one Li(6), and one Mn(5) atom to form distorted OLi6Mn pentagonal bipyramids that share  a cornercorner with one O(4)Na3LiMn2 octahedra,  a cornercorner with one O(7)Na3Mn3 octahedra,  a cornercorner with one O(1)Li5Mn2 pentagonal bipyramid,  a cornercorner with one O(2)Li5Mn2 pentagonal bipyramid, edges with two equivalent O(1)Li5Mn2 pentagonal bipyramids, and edges with two equivalent O(2)Li5Mn2 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 62-63°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3Li6Mn5O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.882
_cell_length_b   5.894
_cell_length_c   9.276
_cell_angle_alpha   96.038
_cell_angle_beta   96.145
_cell_angle_gamma   119.792
_symmetry_Int_Tables_number   1
_cell_volume   272.771
_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
  Na  Na0  1  0.163  0.840  0.495  1.0
  Na  Na1  1  0.837  0.162  0.496  1.0
  Na  Na2  1  0.481  0.484  0.487  1.0
  Li  Li3  1  0.014  0.339  0.065  1.0
  Li  Li4  1  0.335  0.018  0.065  1.0
  Li  Li5  1  0.068  0.071  0.247  1.0
  Li  Li6  1  0.648  0.930  0.974  1.0
  Li  Li7  1  0.361  0.364  0.964  1.0
  Li  Li8  1  0.920  0.655  0.981  1.0
  Mn  Mn9  1  0.264  0.584  0.755  1.0
  Mn  Mn10  1  0.585  0.272  0.756  1.0
  Mn  Mn11  1  0.425  0.747  0.241  1.0
  Mn  Mn12  1  0.745  0.425  0.244  1.0
  Mn  Mn13  1  0.890  0.889  0.758  1.0
  O  O14  1  0.286  0.661  0.003  1.0
  O  O15  1  0.657  0.290  0.004  1.0
  O  O16  1  0.098  0.426  0.295  1.0
  O  O17  1  0.778  0.780  0.324  1.0
  O  O18  1  0.422  0.097  0.295  1.0
  O  O19  1  0.549  0.902  0.671  1.0
  O  O20  1  0.896  0.549  0.663  1.0
  O  O21  1  0.204  0.207  0.674  1.0
  O  O22  1  0.026  0.030  0.996  1.0
[/CIF]
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