The material structure described by LiMn3Al2(HO2)6 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share edges with six equivalent Al(1)O6 octahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form edge-sharing MnO6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form edge-sharing MnO6 octahedra. Al(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form AlO6 octahedra that share edges with three equivalent Li(1)O6 octahedra and edges with three equivalent Al(1)O6 octahedra. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) and one O(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Al(1), and one H(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Mn(1), two equivalent Mn(2), and one H(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Al(1), and one H(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mn(1) and two equivalent Mn(2) atoms. is represented by the CIF card [CIF]
data_LiMn3Al2(HO2)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.119
_cell_length_b   5.119
_cell_length_c   9.700
_cell_angle_alpha   84.579
_cell_angle_beta   84.579
_cell_angle_gamma   119.148
_symmetry_Int_Tables_number   1
_cell_volume   218.099
_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  0.500  0.500  0.500  1.0
  Mn  Mn1  1  0.000  0.000  0.000  1.0
  Mn  Mn2  1  0.665  0.335  0.000  1.0
  Mn  Mn3  1  0.335  0.665  0.000  1.0
  Al  Al4  1  0.167  0.833  0.500  1.0
  Al  Al5  1  0.833  0.167  0.500  1.0
  H  H6  1  0.225  0.225  0.293  1.0
  H  H7  1  0.919  0.570  0.293  1.0
  H  H8  1  0.570  0.919  0.293  1.0
  H  H9  1  0.430  0.081  0.707  1.0
  H  H10  1  0.081  0.430  0.707  1.0
  H  H11  1  0.775  0.775  0.707  1.0
  O  O12  1  0.170  0.170  0.396  1.0
  O  O13  1  0.326  0.326  0.109  1.0
  O  O14  1  0.899  0.536  0.396  1.0
  O  O15  1  0.962  0.626  0.101  1.0
  O  O16  1  0.536  0.899  0.396  1.0
  O  O17  1  0.626  0.962  0.101  1.0
  O  O18  1  0.374  0.038  0.899  1.0
  O  O19  1  0.464  0.101  0.604  1.0
  O  O20  1  0.038  0.374  0.899  1.0
  O  O21  1  0.101  0.464  0.604  1.0
  O  O22  1  0.674  0.674  0.891  1.0
  O  O23  1  0.830  0.830  0.604  1.0
[/CIF]
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The material structure described by LiMn3Al2(HO2)6 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share edges with six equivalent Al(1)O6 octahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form edge-sharing MnO6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form edge-sharing MnO6 octahedra. Al(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form AlO6 octahedra that share edges with three equivalent Li(1)O6 octahedra and edges with three equivalent Al(1)O6 octahedra. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) and one O(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Al(1), and one H(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Mn(1), two equivalent Mn(2), and one H(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Al(1), and one H(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mn(1) and two equivalent Mn(2) atoms. is represented by the CIF card [CIF]
data_LiMn3Al2(HO2)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.119
_cell_length_b   5.119
_cell_length_c   9.700
_cell_angle_alpha   84.579
_cell_angle_beta   84.579
_cell_angle_gamma   119.148
_symmetry_Int_Tables_number   1
_cell_volume   218.099
_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  0.500  0.500  0.500  1.0
  Mn  Mn1  1  0.000  0.000  0.000  1.0
  Mn  Mn2  1  0.665  0.335  0.000  1.0
  Mn  Mn3  1  0.335  0.665  0.000  1.0
  Al  Al4  1  0.167  0.833  0.500  1.0
  Al  Al5  1  0.833  0.167  0.500  1.0
  H  H6  1  0.225  0.225  0.293  1.0
  H  H7  1  0.919  0.570  0.293  1.0
  H  H8  1  0.570  0.919  0.293  1.0
  H  H9  1  0.430  0.081  0.707  1.0
  H  H10  1  0.081  0.430  0.707  1.0
  H  H11  1  0.775  0.775  0.707  1.0
  O  O12  1  0.170  0.170  0.396  1.0
  O  O13  1  0.326  0.326  0.109  1.0
  O  O14  1  0.899  0.536  0.396  1.0
  O  O15  1  0.962  0.626  0.101  1.0
  O  O16  1  0.536  0.899  0.396  1.0
  O  O17  1  0.626  0.962  0.101  1.0
  O  O18  1  0.374  0.038  0.899  1.0
  O  O19  1  0.464  0.101  0.604  1.0
  O  O20  1  0.038  0.374  0.899  1.0
  O  O21  1  0.101  0.464  0.604  1.0
  O  O22  1  0.674  0.674  0.891  1.0
  O  O23  1  0.830  0.830  0.604  1.0
[/CIF]
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