The material described by Li2MnAl2O6 crystallizes in the orthorhombic Cmce space group. Li(1) is bonded in a 4-coordinate geometry to four equivalent O(1) atoms. Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share edges with six equivalent Al(1)O6 octahedra. Al(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form AlO6 octahedra that share edges with three equivalent Mn(1)O6 octahedra and edges with three equivalent Al(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Mn(1), and two equivalent Al(1) atoms to form a mixture of edge and corner-sharing OLi2MnAl2 trigonal bipyramids. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mn(1) and two equivalent Al(1) atoms. is represented by the CIF file [CIF]
data_Li2MnAl2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.968
_cell_length_b   4.919
_cell_length_c   10.153
_cell_angle_alpha   90.001
_cell_angle_beta   90.003
_cell_angle_gamma   59.675
_symmetry_Int_Tables_number   1
_cell_volume   214.171
_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  0.152  0.500  0.750  1.0
  Li  Li1  1  0.849  0.500  0.250  1.0
  Li  Li2  1  0.349  0.500  0.250  1.0
  Li  Li3  1  0.651  0.500  0.750  1.0
  Mn  Mn4  1  0.500  1.000  0.500  1.0
  Mn  Mn5  1  0.000  0.000  0.000  1.0
  Al  Al6  1  0.663  0.673  0.000  1.0
  Al  Al7  1  0.163  0.673  0.500  1.0
  Al  Al8  1  0.337  0.327  0.000  1.0
  Al  Al9  1  0.837  0.327  0.500  1.0
  O  O10  1  0.510  0.655  0.398  1.0
  O  O11  1  0.010  0.655  0.102  1.0
  O  O12  1  0.335  0.655  0.898  1.0
  O  O13  1  0.835  0.655  0.602  1.0
  O  O14  1  0.990  0.345  0.898  1.0
  O  O15  1  0.490  0.345  0.602  1.0
  O  O16  1  0.665  0.345  0.102  1.0
  O  O17  1  0.165  0.345  0.398  1.0
  O  O18  1  0.332  0.000  0.095  1.0
  O  O19  1  0.168  1.000  0.595  1.0
  O  O20  1  0.668  0.000  0.905  1.0
  O  O21  1  0.832  1.000  0.405  1.0
[/CIF]
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The material described by Li2MnAl2O6 crystallizes in the orthorhombic Cmce space group. Li(1) is bonded in a 4-coordinate geometry to four equivalent O(1) atoms. Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share edges with six equivalent Al(1)O6 octahedra. Al(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form AlO6 octahedra that share edges with three equivalent Mn(1)O6 octahedra and edges with three equivalent Al(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Mn(1), and two equivalent Al(1) atoms to form a mixture of edge and corner-sharing OLi2MnAl2 trigonal bipyramids. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mn(1) and two equivalent Al(1) atoms. is represented by the CIF file [CIF]
data_Li2MnAl2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.968
_cell_length_b   4.919
_cell_length_c   10.153
_cell_angle_alpha   90.001
_cell_angle_beta   90.003
_cell_angle_gamma   59.675
_symmetry_Int_Tables_number   1
_cell_volume   214.171
_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  0.152  0.500  0.750  1.0
  Li  Li1  1  0.849  0.500  0.250  1.0
  Li  Li2  1  0.349  0.500  0.250  1.0
  Li  Li3  1  0.651  0.500  0.750  1.0
  Mn  Mn4  1  0.500  1.000  0.500  1.0
  Mn  Mn5  1  0.000  0.000  0.000  1.0
  Al  Al6  1  0.663  0.673  0.000  1.0
  Al  Al7  1  0.163  0.673  0.500  1.0
  Al  Al8  1  0.337  0.327  0.000  1.0
  Al  Al9  1  0.837  0.327  0.500  1.0
  O  O10  1  0.510  0.655  0.398  1.0
  O  O11  1  0.010  0.655  0.102  1.0
  O  O12  1  0.335  0.655  0.898  1.0
  O  O13  1  0.835  0.655  0.602  1.0
  O  O14  1  0.990  0.345  0.898  1.0
  O  O15  1  0.490  0.345  0.602  1.0
  O  O16  1  0.665  0.345  0.102  1.0
  O  O17  1  0.165  0.345  0.398  1.0
  O  O18  1  0.332  0.000  0.095  1.0
  O  O19  1  0.168  1.000  0.595  1.0
  O  O20  1  0.668  0.000  0.905  1.0
  O  O21  1  0.832  1.000  0.405  1.0
[/CIF]
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