The structure described by LiMn3O6 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted single-bond geometry to one O(10), one O(4), one O(7), and one O(9) atom. In the second Li site, Li(2) is bonded in a distorted single-bond geometry to one O(13), one O(7), and one O(8) atom. In the third Li site, Li(3) is bonded in a distorted single-bond geometry to one O(15), one O(16), and one O(22) atom. In the fourth Li site, Li(4) is bonded in a distorted single-bond geometry to one O(1), one O(2), and one O(20) atom. There are twelve inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(21), one O(23), one O(24), and one O(3) atom. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(22), one O(23), one O(24), and one O(4) atom. In the third Mn site, Mn(3) is bonded in a 4-coordinate geometry to one O(24), one O(3), one O(4), one O(5), and one O(6) atom. In the fourth Mn site, Mn(4) is bonded in a 6-coordinate geometry to one O(23), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(9) atom. In the fifth Mn site, Mn(5) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(6), one O(7), one O(8), and one O(9) atom. In the sixth Mn site, Mn(6) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(5), one O(7), one O(8), and one O(9) atom. In the seventh Mn site, Mn(7) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(13), one O(14), one O(17), and one O(7) atom. In the eighth Mn site, Mn(8) is bonded in a 4-coordinate geometry to one O(11), one O(12), one O(13), one O(14), one O(18), and one O(8) atom. In the ninth Mn site, Mn(9) is bonded in a 6-coordinate geometry to one O(14), one O(15), one O(16), one O(17), one O(18), and one O(19) atom. In the tenth Mn site, Mn(10) is bonded in a 6-coordinate geometry to one O(13), one O(15), one O(16), one O(17), one O(18), and one O(20) atom. In the eleventh Mn site, Mn(11) is bonded in a 4-coordinate geometry to one O(15), one O(19), one O(2), one O(20), one O(21), and one O(22) atom. In the twelfth Mn site, Mn(12) is bonded in a 6-coordinate geometry to one O(1), one O(16), one O(17), one O(19), one O(20), one O(21), and one O(22) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(4), one Mn(1), one Mn(12), and one Mn(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(4), one Mn(1), one Mn(11), and one Mn(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(3), and one Mn(4) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Li(1), one Mn(2), one Mn(3), and one Mn(4) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mn(3), one Mn(4), and one Mn(6) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Mn(3), one Mn(4), and one Mn(5) atom. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Mn(4), one Mn(5), one Mn(6), and one Mn(7) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(2), one Mn(5), one Mn(6), and one Mn(8) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(1), one Mn(4), one Mn(5), and one Mn(6) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(1), one Mn(5), and one Mn(6) atom. In the eleventh O site, O(11) is bonded in a distorted water-like geometry to one Mn(5), one Mn(7), and one Mn(8) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Mn(6), one Mn(7), and one Mn(8) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Li(2), one Mn(10), one Mn(7), and one Mn(8) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Mn(7), one Mn(8), and one Mn(9) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(3), one Mn(10), one Mn(11), and one Mn(9) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(3), one Mn(10), one Mn(12), and one Mn(9) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Mn(10), one Mn(12), one Mn(7), and one Mn(9) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Mn(10), one Mn(8), and one Mn(9) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Mn(11), one Mn(12), and one Mn(9) atom. In the twentieth O site, O(20) is bonded in a distorted single-bond geometry to one Li(4), one Mn(10), one Mn(11), and one Mn(12) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(11), and one Mn(12) atom. In the twenty-second O site, O(22) is bonded in a distorted single-bond geometry to one Li(3), one Mn(11), one Mn(12), and one Mn(2) atom. In the twenty-third O site, O(23) is bonded in a 1-coordinate geometry to one Mn(1), one Mn(2), and one Mn(4) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one Mn(3) atom. is represented by the CIF card [CIF]
data_LiMn3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.927
_cell_length_b   5.953
_cell_length_c   13.138
_cell_angle_alpha   102.945
_cell_angle_beta   102.144
_cell_angle_gamma   91.652
_symmetry_Int_Tables_number   1
_cell_volume   440.267
_cell_formula_units_Z   4
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  0.615  0.884  0.246  1.0
  Li  Li1  1  0.715  0.113  0.420  1.0
  Li  Li2  1  0.375  0.129  0.751  1.0
  Li  Li3  1  0.969  0.869  0.919  1.0
  Mn  Mn4  1  0.494  0.004  0.000  1.0
  Mn  Mn5  1  0.494  0.506  0.997  1.0
  Mn  Mn6  1  0.838  0.497  0.164  1.0
  Mn  Mn7  1  0.337  0.488  0.168  1.0
  Mn  Mn8  1  0.162  0.003  0.331  1.0
  Mn  Mn9  1  0.162  0.511  0.329  1.0
  Mn  Mn10  1  0.494  0.502  0.502  1.0
  Mn  Mn11  1  0.996  0.512  0.497  1.0
  Mn  Mn12  1  0.844  0.998  0.668  1.0
  Mn  Mn13  1  0.845  0.492  0.672  1.0
  Mn  Mn14  1  0.168  0.506  0.834  1.0
  Mn  Mn15  1  0.666  0.501  0.834  1.0
  O  O16  1  0.741  0.715  0.011  1.0
  O  O17  1  0.288  0.731  0.011  1.0
  O  O18  1  0.576  0.292  0.155  1.0
  O  O19  1  0.589  0.716  0.162  1.0
  O  O20  1  0.084  0.265  0.175  1.0
  O  O21  1  0.097  0.694  0.171  1.0
  O  O22  1  0.396  0.243  0.320  1.0
  O  O23  1  0.941  0.264  0.322  1.0
  O  O24  1  0.368  0.768  0.327  1.0
  O  O25  1  0.924  0.760  0.344  1.0
  O  O26  1  0.231  0.317  0.487  1.0
  O  O27  1  0.236  0.748  0.485  1.0
  O  O28  1  0.757  0.263  0.511  1.0
  O  O29  1  0.757  0.701  0.515  1.0
  O  O30  1  0.057  0.273  0.655  1.0
  O  O31  1  0.634  0.235  0.673  1.0
  O  O32  1  0.636  0.727  0.679  1.0
  O  O33  1  0.061  0.739  0.676  1.0
  O  O34  1  0.932  0.285  0.825  1.0
  O  O35  1  0.929  0.747  0.822  1.0
  O  O36  1  0.409  0.724  0.843  1.0
  O  O37  1  0.401  0.273  0.840  1.0
  O  O38  1  0.255  0.300  0.986  1.0
  O  O39  1  0.698  0.276  0.988  1.0
[/CIF]
.
The structure described by LiMn3O6 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted single-bond geometry to one O(10), one O(4), one O(7), and one O(9) atom. In the second Li site, Li(2) is bonded in a distorted single-bond geometry to one O(13), one O(7), and one O(8) atom. In the third Li site, Li(3) is bonded in a distorted single-bond geometry to one O(15), one O(16), and one O(22) atom. In the fourth Li site, Li(4) is bonded in a distorted single-bond geometry to one O(1), one O(2), and one O(20) atom. There are twelve inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(21), one O(23), one O(24), and one O(3) atom. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(22), one O(23), one O(24), and one O(4) atom. In the third Mn site, Mn(3) is bonded in a 4-coordinate geometry to one O(24), one O(3), one O(4), one O(5), and one O(6) atom. In the fourth Mn site, Mn(4) is bonded in a 6-coordinate geometry to one O(23), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(9) atom. In the fifth Mn site, Mn(5) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(6), one O(7), one O(8), and one O(9) atom. In the sixth Mn site, Mn(6) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(5), one O(7), one O(8), and one O(9) atom. In the seventh Mn site, Mn(7) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(13), one O(14), one O(17), and one O(7) atom. In the eighth Mn site, Mn(8) is bonded in a 4-coordinate geometry to one O(11), one O(12), one O(13), one O(14), one O(18), and one O(8) atom. In the ninth Mn site, Mn(9) is bonded in a 6-coordinate geometry to one O(14), one O(15), one O(16), one O(17), one O(18), and one O(19) atom. In the tenth Mn site, Mn(10) is bonded in a 6-coordinate geometry to one O(13), one O(15), one O(16), one O(17), one O(18), and one O(20) atom. In the eleventh Mn site, Mn(11) is bonded in a 4-coordinate geometry to one O(15), one O(19), one O(2), one O(20), one O(21), and one O(22) atom. In the twelfth Mn site, Mn(12) is bonded in a 6-coordinate geometry to one O(1), one O(16), one O(17), one O(19), one O(20), one O(21), and one O(22) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(4), one Mn(1), one Mn(12), and one Mn(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(4), one Mn(1), one Mn(11), and one Mn(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(3), and one Mn(4) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Li(1), one Mn(2), one Mn(3), and one Mn(4) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mn(3), one Mn(4), and one Mn(6) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Mn(3), one Mn(4), and one Mn(5) atom. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Mn(4), one Mn(5), one Mn(6), and one Mn(7) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(2), one Mn(5), one Mn(6), and one Mn(8) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(1), one Mn(4), one Mn(5), and one Mn(6) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(1), one Mn(5), and one Mn(6) atom. In the eleventh O site, O(11) is bonded in a distorted water-like geometry to one Mn(5), one Mn(7), and one Mn(8) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Mn(6), one Mn(7), and one Mn(8) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Li(2), one Mn(10), one Mn(7), and one Mn(8) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Mn(7), one Mn(8), and one Mn(9) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(3), one Mn(10), one Mn(11), and one Mn(9) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(3), one Mn(10), one Mn(12), and one Mn(9) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Mn(10), one Mn(12), one Mn(7), and one Mn(9) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Mn(10), one Mn(8), and one Mn(9) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Mn(11), one Mn(12), and one Mn(9) atom. In the twentieth O site, O(20) is bonded in a distorted single-bond geometry to one Li(4), one Mn(10), one Mn(11), and one Mn(12) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(11), and one Mn(12) atom. In the twenty-second O site, O(22) is bonded in a distorted single-bond geometry to one Li(3), one Mn(11), one Mn(12), and one Mn(2) atom. In the twenty-third O site, O(23) is bonded in a 1-coordinate geometry to one Mn(1), one Mn(2), and one Mn(4) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one Mn(3) atom. is represented by the CIF card [CIF]
data_LiMn3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.927
_cell_length_b   5.953
_cell_length_c   13.138
_cell_angle_alpha   102.945
_cell_angle_beta   102.144
_cell_angle_gamma   91.652
_symmetry_Int_Tables_number   1
_cell_volume   440.267
_cell_formula_units_Z   4
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  0.615  0.884  0.246  1.0
  Li  Li1  1  0.715  0.113  0.420  1.0
  Li  Li2  1  0.375  0.129  0.751  1.0
  Li  Li3  1  0.969  0.869  0.919  1.0
  Mn  Mn4  1  0.494  0.004  0.000  1.0
  Mn  Mn5  1  0.494  0.506  0.997  1.0
  Mn  Mn6  1  0.838  0.497  0.164  1.0
  Mn  Mn7  1  0.337  0.488  0.168  1.0
  Mn  Mn8  1  0.162  0.003  0.331  1.0
  Mn  Mn9  1  0.162  0.511  0.329  1.0
  Mn  Mn10  1  0.494  0.502  0.502  1.0
  Mn  Mn11  1  0.996  0.512  0.497  1.0
  Mn  Mn12  1  0.844  0.998  0.668  1.0
  Mn  Mn13  1  0.845  0.492  0.672  1.0
  Mn  Mn14  1  0.168  0.506  0.834  1.0
  Mn  Mn15  1  0.666  0.501  0.834  1.0
  O  O16  1  0.741  0.715  0.011  1.0
  O  O17  1  0.288  0.731  0.011  1.0
  O  O18  1  0.576  0.292  0.155  1.0
  O  O19  1  0.589  0.716  0.162  1.0
  O  O20  1  0.084  0.265  0.175  1.0
  O  O21  1  0.097  0.694  0.171  1.0
  O  O22  1  0.396  0.243  0.320  1.0
  O  O23  1  0.941  0.264  0.322  1.0
  O  O24  1  0.368  0.768  0.327  1.0
  O  O25  1  0.924  0.760  0.344  1.0
  O  O26  1  0.231  0.317  0.487  1.0
  O  O27  1  0.236  0.748  0.485  1.0
  O  O28  1  0.757  0.263  0.511  1.0
  O  O29  1  0.757  0.701  0.515  1.0
  O  O30  1  0.057  0.273  0.655  1.0
  O  O31  1  0.634  0.235  0.673  1.0
  O  O32  1  0.636  0.727  0.679  1.0
  O  O33  1  0.061  0.739  0.676  1.0
  O  O34  1  0.932  0.285  0.825  1.0
  O  O35  1  0.929  0.747  0.822  1.0
  O  O36  1  0.409  0.724  0.843  1.0
  O  O37  1  0.401  0.273  0.840  1.0
  O  O38  1  0.255  0.300  0.986  1.0
  O  O39  1  0.698  0.276  0.988  1.0
[/CIF]
.