The crystal structure described by Li3Mn2O5 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with three equivalent Li(4)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-11°. In the second Li site, Li(2) is bonded to three equivalent O(3) and three equivalent O(5) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the third Li site, Li(3) is bonded to six equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra, edges with six equivalent Li(3)O6 octahedra, and edges with six equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the fourth Li site, Li(4) is bonded to six equivalent O(2) atoms to form a mixture of corner and edge-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the second Mn site, Mn(2) is bonded to three equivalent O(4) and three equivalent O(5) atoms to form MnO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with six equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. There are five inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(3)Li3Mn3 octahedra, corners with three equivalent O(2)Li6 octahedra, edges with three equivalent O(3)Li3Mn3 octahedra, edges with three equivalent O(2)Li6 octahedra, and edges with six equivalent O(1)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-12°. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Li(4) atoms to form OLi6 octahedra that share corners with three equivalent O(1)Li3Mn3 octahedra, corners with three equivalent O(2)Li6 octahedra, edges with three equivalent O(1)Li3Mn3 octahedra, and edges with nine equivalent O(2)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the third O site, O(3) is bonded to three equivalent Li(2) and three equivalent Mn(1) atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the fourth O site, O(4) is bonded to three equivalent Li(3) and three equivalent Mn(2) atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(5) is bonded to three equivalent Li(2) and three equivalent Mn(2) atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF file [CIF]
data_Li3Mn2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.082
_cell_length_b   3.082
_cell_length_c   24.537
_cell_angle_alpha   89.967
_cell_angle_beta   89.967
_cell_angle_gamma   55.613
_symmetry_Int_Tables_number   1
_cell_volume   192.330
_cell_formula_units_Z   2
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  0.694  0.694  0.593  1.0
  Li  Li1  1  0.306  0.306  0.407  1.0
  Li  Li2  1  0.900  0.900  0.200  1.0
  Li  Li3  1  0.500  0.500  0.000  1.0
  Li  Li4  1  0.100  0.100  0.800  1.0
  Li  Li5  1  0.000  0.000  0.500  1.0
  Mn  Mn6  1  0.397  0.397  0.699  1.0
  Mn  Mn7  1  0.603  0.603  0.301  1.0
  Mn  Mn8  1  0.200  0.200  0.100  1.0
  Mn  Mn9  1  0.800  0.800  0.900  1.0
  O  O10  1  0.040  0.040  0.656  1.0
  O  O11  1  0.640  0.640  0.449  1.0
  O  O12  1  0.236  0.236  0.254  1.0
  O  O13  1  0.833  0.833  0.054  1.0
  O  O14  1  0.433  0.433  0.854  1.0
  O  O15  1  0.360  0.360  0.551  1.0
  O  O16  1  0.960  0.960  0.344  1.0
  O  O17  1  0.567  0.567  0.146  1.0
  O  O18  1  0.167  0.167  0.946  1.0
  O  O19  1  0.764  0.764  0.746  1.0
[/CIF]
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The crystal structure described by Li3Mn2O5 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with three equivalent Li(4)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-11°. In the second Li site, Li(2) is bonded to three equivalent O(3) and three equivalent O(5) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the third Li site, Li(3) is bonded to six equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra, edges with six equivalent Li(3)O6 octahedra, and edges with six equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the fourth Li site, Li(4) is bonded to six equivalent O(2) atoms to form a mixture of corner and edge-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the second Mn site, Mn(2) is bonded to three equivalent O(4) and three equivalent O(5) atoms to form MnO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with six equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. There are five inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(3)Li3Mn3 octahedra, corners with three equivalent O(2)Li6 octahedra, edges with three equivalent O(3)Li3Mn3 octahedra, edges with three equivalent O(2)Li6 octahedra, and edges with six equivalent O(1)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-12°. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Li(4) atoms to form OLi6 octahedra that share corners with three equivalent O(1)Li3Mn3 octahedra, corners with three equivalent O(2)Li6 octahedra, edges with three equivalent O(1)Li3Mn3 octahedra, and edges with nine equivalent O(2)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the third O site, O(3) is bonded to three equivalent Li(2) and three equivalent Mn(1) atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the fourth O site, O(4) is bonded to three equivalent Li(3) and three equivalent Mn(2) atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(5) is bonded to three equivalent Li(2) and three equivalent Mn(2) atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF file [CIF]
data_Li3Mn2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.082
_cell_length_b   3.082
_cell_length_c   24.537
_cell_angle_alpha   89.967
_cell_angle_beta   89.967
_cell_angle_gamma   55.613
_symmetry_Int_Tables_number   1
_cell_volume   192.330
_cell_formula_units_Z   2
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  0.694  0.694  0.593  1.0
  Li  Li1  1  0.306  0.306  0.407  1.0
  Li  Li2  1  0.900  0.900  0.200  1.0
  Li  Li3  1  0.500  0.500  0.000  1.0
  Li  Li4  1  0.100  0.100  0.800  1.0
  Li  Li5  1  0.000  0.000  0.500  1.0
  Mn  Mn6  1  0.397  0.397  0.699  1.0
  Mn  Mn7  1  0.603  0.603  0.301  1.0
  Mn  Mn8  1  0.200  0.200  0.100  1.0
  Mn  Mn9  1  0.800  0.800  0.900  1.0
  O  O10  1  0.040  0.040  0.656  1.0
  O  O11  1  0.640  0.640  0.449  1.0
  O  O12  1  0.236  0.236  0.254  1.0
  O  O13  1  0.833  0.833  0.054  1.0
  O  O14  1  0.433  0.433  0.854  1.0
  O  O15  1  0.360  0.360  0.551  1.0
  O  O16  1  0.960  0.960  0.344  1.0
  O  O17  1  0.567  0.567  0.146  1.0
  O  O18  1  0.167  0.167  0.946  1.0
  O  O19  1  0.764  0.764  0.746  1.0
[/CIF]
.